![C41H39NO6 1-Pyrrolidinecarboxylic acid, 2-[[bis(4-methoxyphenyl)phenyl ethoxy]methyl]-4-hydroxy-, 9H-fluorén-9-ylmethyl éster, (2S,4R)- (9 CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C41H39NO6 1-Pyrrolidinecarboxylic acid, 2-[[bis(4-methoxyphenyl)phenylm ethoxy]methyl]-4-hydroxy-, 9H-fluorén-9-ylmethyl éster, (2S,4R)- (9 CI, ACI) Feature Gambar](https://cdn.globalso.com/nvchem/C41H39NO6-1-Pyrrolidinecarboxylic-acid.jpg)
C41H39NO6 1-Pyrrolidinecarboxylic acid, 2-[[bis(4-methoxyphenyl)phenyl ethoxy]methyl]-4-hydroxy-, 9H-fluorén-9-ylmethyl éster, (2S,4R)- (9 CI, ACI)
| Sipat fisik konci | Nilai | Kaayaan |
| Beurat Molekul | 641.75 | - |
| Titik didih (diprediksi) | 768,7±60,0 °C | Pencét: 760 Torr |
| Kapadetan (diprediksi) | 1,237±0,06 g/cm3 | Suhu: 20 °C;Pencét: 760 Torr |
| pKa (diprediksi) | 14,50±0,40 | Suhu Paling Asam: 25 °C |
SMILES Canonical O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)N4CC(O)CC4COC(C=5C=CC=CC5)(C6=CC=C(OC)C=C6)C7=CC =C(OC)C=C7
Isomerik SMILES C(OC[C@H]1N(C(OCC2C=3C(C=4C2=CC=CC4)=CC=CC3)=O)C[C@H](O)C1)(C5=CC= C(OC)C=C5)(C6=CC=C(OC)C=C6)C7=CC=CC=C7
InChI
InChI=1S/C41H39NO6/c1-45-33-20-16-29(17-21-33)41(28-10-4-3-5-11-28,30-18-22-34(46- 2)23-19-30)48-26-31-24-32(43)25-42(31)40( 44)47-27-39-37-14-8-6-12-35(37) 36-13-7-9-15-38(36)39/h3-23,31-32,39,43H,24-27H2,1-2H3/t31-,32+/m0/s1
InChI Key
QPXSKGJQEBDWES-AJQTZOPKSA-N
2 Ngaran séjén pikeun Zat ieu
Asam 1-Pyrrolidinecarboxylic, 2-[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-4-hydroxy-, 9H-fluorén-9-ylmethyl éster, (2S-trans)- (ZCI);9H-Fluorén-9-ilmétil (2S,4R) -2-[[bis(4-metoxyphenyl)phenylmethoxy]métil]-4-hydroxy-1-pyrrolidinecarboxylate (ACI)
| Pasipatan sadia |
| Biologis |
| Kimia |
| Kapadetan |
| Lipinski |
| Struktur Patali |
| Termal |
Biologis
| Harta | Nilai | Kaayaan | Sumber |
| Faktor Biokonsentrasi | 1,00 x 106 | pH 1;Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1,00 x 106 | pH 2;Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1,00 x 106 | pH 3;Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1,00 x 106 | pH 4;Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1,00 x 106 | pH 5;Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1,00 x 106 | pH 6;Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1,00 x 106 | pH 7;Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1,00 x 106 | pH 8;Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1,00 x 106 | pH 9;Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1,00 x 106 | pH 10;Suhu: 25 °C | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Kimia
| Harta | Nilai | Kaayaan | Sumber |
| Koc | 7,70 x 105 | pH 1;Suhu: 25 °C | (1) ACD |
| Koc | 7,70 x 105 | pH 2;Suhu: 25 °C | (1) ACD |
| Koc | 7,70 x 105 | pH 3;Suhu: 25 °C | (1) ACD |
| Koc | 7,70 x 105 | pH 4;Suhu: 25 °C | (1) ACD |
| Koc | 7,70 x 105 | pH 5;Suhu: 25 °C | (1) ACD |
| Koc | 7,70 x 105 | pH 6;Suhu: 25 °C | (1) ACD |
| Koc | 7,70 x 105 | pH 7;Suhu: 25 °C | (1) ACD |
| Koc | 7,70 x 105 | pH 8;Suhu: 25 °C | (1) ACD |
| Koc | 7,70 x 105 | pH 9;Suhu: 25 °C | (1) ACD |
| Koc | 7,70 x 105 | pH 10;Suhu: 25 °C | (1) ACD |
| Harta | Nilai | Kaayaan | Sumber |
| logD | 8.29 | pH 1;Suhu: 25 °C | (1) ACD |
| logD | 8.29 | pH 2;Suhu: 25 °C | (1) ACD |
| logD | 8.29 | pH 3;Suhu: 25 °C | (1) ACD |
| logD | 8.29 | pH 4;Suhu: 25 °C | (1) ACD |
| logD | 8.29 | pH 5;Suhu: 25 °C | (1) ACD |
| logD | 8.29 | pH 6;Suhu: 25 °C | (1) ACD |
| logD | 8.29 | pH 7;Suhu: 25 °C | (1) ACD |
| logD | 8.29 | pH 8;Suhu: 25 °C | (1) ACD |
| logD | 8.29 | pH 9;Suhu: 25 °C | (1) ACD |
| logD | 8.29 | pH 10;Suhu: 25 °C | (1) ACD |
| logP | 8,289±0,729 | Suhu: 25 °C | (1) ACD |
| Kalarutan Intrinsik Massa | 4,7 x 10-6 g/L | Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 4,7 x 10-6 g/L | pH 1;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 4,7 x 10-6 g/L | pH 2;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 4,7 x 10-6 g/L | pH 3;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 4,7 x 10-6 g/L | pH 4;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 4,7 x 10-6 g/L | pH 5;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 4,7 x 10-6 g/L | pH 6;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 4,7 x 10-6 g/L | pH 7;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 4,7 x 10-6 g/L | pH 8;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 4,7 x 10-6 g/L | pH 9;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 4,7 x 10-6 g/L | pH 10;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 4,7 x 10-6 g/L | Cai Unbuffered pH 7,00;Suhu: 25 °C | (1) ACD |
| Kalarutan Intrinsik Molar | 7,3 x 10-9 mol/L | Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 7,3 x 10-9 mol/L | pH 1;Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 7,3 x 10-9 mol/L | pH 2;Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 7,3 x 10-9 mol/L | pH 3;Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 7,3 x 10-9 mol/L | pH 4;Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 7,3 x 10-9 mol/L | pH 5;Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 7,3 x 10-9 mol/L | pH 6;Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 7,3 x 10-9 mol/L | pH 7;Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 7,3 x 10-9 mol/L | pH 8;Suhu: 25 °C | (1) ACD |
| Harta | Nilai | Kaayaan | Sumber |
| Kalarutan molar | 7,3 x 10-9 mol/L | pH 9;Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 7,3 x 10-9 mol/L | pH 10;Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 7,3 x 10-9 mol/L | Cai Unbuffered pH 7,00;Suhu: 25 °C | (1) ACD |
| Beurat Molekul | 641.75 | ||
| pKa | 14,50±0,40 | Suhu Paling Asam: 25 °C | (1) ACD |
| pKa | -3.24±0.60 | Suhu Dasar: 25 °C | (1) ACD |
| Tekanan uap | 7,42 x 10-25 Torr | Suhu: 25 °C | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Kapadetan
| Harta | Nilai | Kaayaan | Sumber |
| Kapadetan | 1,237±0,06 g/cm3 | Suhu: 20 °C;Pencét: 760 Torr | (1) ACD |
| Volume Molar | 518,4±3,0 cm3/mol | Suhu: 20 °C;Pencét: 760 Torr | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Harta | Nilai | Kaayaan | Sumber |
| Bébas Rotatable Beungkeut | 12 | (1) ACD | |
| H Akséptor | 7 | (1) ACD | |
| H Donor | 1 | (1) ACD | |
| H Donor / Akséptor Jumlah | 8 | (1) ACD | |
| logP | 8,289±0,729 | Suhu: 25 °C | (1) ACD |
| Beurat Molekul | 641.75 |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Struktur Patali
| Harta | Nilai | Kaayaan | Sumber |
| Wewengkon Permukaan Polar | 77,5 A2 | (1) ACD | |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Termal
| Harta | Nilai | Kaayaan | Sumber |
| Titik didih | 768,7±60,0 °C | Pencét: 760 Torr | (1) ACD |
| Éntalpi Nguap | 117,42±3,0 kJ/mol | Pencét: 760 Torr | (1) ACD |
| Titik kaingetan | 418,7±32,9 °C | (1) ACD |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spéktra sadia
1H NMR
13C NMR
![C48H54N7O8P Adénosin, N-benzoil-5′ -O- [bis(4-methoxyphenyl)phenylmethyl]-2′ – O-métil-, 3′ – [2-cyanoethyl N,N-bis(1-methylethyl)phosphor amidite] (ACI)](https://cdn.globalso.com/nvchem/C48H54N7O8P-300x300.png)
![118 Re36H44N2O8Si Uridin, 5′-O-[bis(4-metoxyphenyl)phenylmethyl]-2′-O-[(1,1- dimétilétil)dimétilsilil]- (9CI, ACI)](https://cdn.globalso.com/nvchem/118-Re36H44N2O8Si-Uridine-300x300.jpg)
![C43H55N4O10P Uridin, 5′ -O- [bis(4-metoxyphenyl)phenylmethyl]-2′ -O-(2-methox yethyl)- 5-methyl-, 3′ – [2-cyanoethyl N,N-bis(1- métilétil)fosfor amida] (ACI)](https://cdn.globalso.com/nvchem/C43H55N4O10P-Uridine-300x300.png)
![C44H53FN7O8 Guanosin, 5′ -O- [bis(4-metoxyphenyl)phenylmethyl]-2′ -deoxy-2′ – fluoro-N-(2-methyl-1-oxopropyl)-, 3′ – [2-cyanoethyl N, N-bis(1-métil étil)fosforamidit] (ACI)](https://cdn.globalso.com/nvchem/C44H53FN7O8-300x300.png)
![C41H43N3O9 Cytidine, N-benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O- (2-methoxyethyl) -5-methyl- (9CI, ACI) H335, H319, H315](https://cdn.globalso.com/nvchem/C41H43N3O9-Cytidine-300x300.jpg)