![C38H49NO7 1- Asam Pyrrolidinedodecanoic, 2- [[bis(4-methoxyphenyl)phenylm ethoxy]methyl]-4-hydroxy-λ-oxo-, (2S,4R)- (ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C38H49NO7 1- Asam Pyrrolidinedodecanoic, 2- [[bis(4-methoxyphenyl)phenylm ethoxy]methyl]-4-hydroxy-λ-oxo-, (2S,4R)- (ACI) Feature Gambar](https://cdn.globalso.com/nvchem/C38H49NO7-1-Pyrrolidinedodecanoic-acid.jpg)
C38H49NO7 1- Asam Pyrrolidinedodecanoic, 2- [[bis(4-methoxyphenyl)phenylm ethoxy]methyl]-4-hydroxy-λ-oxo-, (2S,4R)- (ACI)
| Sipat fisik konci | Nilai | kaayaan |
| Beurat Molekul | 631.80 | - |
| Titik didih (diprediksi) | 779,4±60,0 °C | Pencét: 760 Torr |
| Kapadetan (diprediksi) | 1,154±0,06 g/cm3 | Suhu: 20 °C; Pencét: 760 Torr |
| pKa (diprediksi) | 4,78±0,10 | Suhu Paling Asam: 25 °C |
Seuri Canonical O=C(O)CCCCCCCCCC(=O)N1CC(O)CC1COC(C=2C=CC=CC2)(C3=CC=C(OC)C=C3)C4=CC=C(OC)C= C4
Isomerik SMILES C(OC[C@H]1N(C(CCCCCCCCCCC(O)=O)=O)C[C@H](O)C1)(C2=CC=C(OC)C=C2)(C3 =CC=C(OC)C=C3)C4=CC=CC=C4
InChI
InChI=1S/C38H49NO7/c1-44-34-22-18-30(19-23-34)38(29-14-10-9-11-15-29,31-20-24-35(45- 2)25-21-31)46-28-32-26-33(40)27-39(32) 36(41)16-12-7-5-3-4-6-8-13-17- 37(42)43/h9-11,14-15,18-25,32-33,40H,3-8,12-13,16-17,26-28H2,1-2H3,(H,42,43 )/t32-,33+/m0/s1
InChI Key
CEYLTMDXADTBEL-JHOUSYSJSA-N
1 Ngaran séjén pikeun Zat ieu
(2S,4R)-2-[[Bis(4-metoxyphenyl)phenylmethoxy]methyl]-4-hydroxy-λ-oxo-1-pyrrolidinedodecanoic acid (ACI)
| Pasipatan sadia |
| Biologis |
| Kimia |
| Kapadetan |
| Lipinski |
| Struktur Patali |
| Termal |
Biologis
| Harta | Nilai | kaayaan | Sumber |
| Faktor Biokonsentrasi | 2.46 x 105 | pH 1; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 2.46 x 105 | pH 2; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 2.42 x 105 | pH 3; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 2.11 x 105 | pH 4; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 92400 | pH 5; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 14000 | pH 6; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 1510 | pH 7; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 192 | pH 8; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 58.6 | pH 9; Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 45.3 | 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 | 2,52 x 105 | pH 1; Suhu: 25 °C | (1) ACD |
| Koc | 2,51 x 105 | pH 2; Suhu: 25 °C | (1) ACD |
| Koc | 2.47 x 105 | pH 3; Suhu: 25 °C | (1) ACD |
| Koc | 2.16 x 105 | pH 4; Suhu: 25 °C | (1) ACD |
| Koc | 94500 | pH 5; Suhu: 25 °C | (1) ACD |
| Koc | 14300 | pH 6; Suhu: 25 °C | (1) ACD |
| Koc | 1550 | pH 7; Suhu: 25 °C | (1) ACD |
| Koc | 196 | pH 8; Suhu: 25 °C | (1) ACD |
| Koc | 59.9 | pH 9; Suhu: 25 °C | (1) ACD |
| Koc | 46.3 | pH 10; Suhu: 25 °C | (1) ACD |
| logD | 7.40 | pH 1; Suhu: 25 °C | (1) ACD |
| Harta | Nilai | kaayaan | Sumber |
| logD | 7.40 | pH 2; Suhu: 25 °C | (1) ACD |
| logD | 7.39 | pH 3; Suhu: 25 °C | (1) ACD |
| logD | 7.33 | pH 4; Suhu: 25 °C | (1) ACD |
| logD | 6.97 | pH 5; Suhu: 25 °C | (1) ACD |
| logD | 6.15 | pH 6; Suhu: 25 °C | (1) ACD |
| logD | 5.19 | pH 7; Suhu: 25 °C | (1) ACD |
| logD | 4.29 | pH 8; Suhu: 25 °C | (1) ACD |
| logD | 3.77 | pH 9; Suhu: 25 °C | (1) ACD |
| logD | 3.66 | pH 10; Suhu: 25 °C | (1) ACD |
| logP | 7,397±0,598 | Suhu: 25 °C | (1) ACD |
| Kalarutan Intrinsik Massa | 1,3 x 10-4 g/L | Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 1,3 x 10-4 g/L | pH 1; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 1,3 x 10-4 g/L | pH 2; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 1,3 x 10-4 g/L | pH 3; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 1,5 x 10-4 g/L | pH 4; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 3,5 x 10-4 g/L | pH 5; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 2,3 x 10-3 g/L | pH 6; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,021 g/L | pH 7; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,17 g/L | pH 8; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,55 g/L | pH 9; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,69 g/L | pH 10; Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 1,3 x 10-3 g/L | Cai Unbuffered pH 5,73; Suhu: 25 °C | (1) ACD |
| Kalarutan Intrinsik Molar | 2,1 x 10-7 mol / L | Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 2,1 x 10-7 mol / L | pH 1; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 2,1 x 10-7 mol / L | pH 2; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 2,1 x 10-7 mol / L | pH 3; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 2,4 x 10-7 mol / L | pH 4; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 5,5 x 10-7 mol / L | pH 5; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 3,6 x 10-6 mol / L | pH 6; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 3,4 x 10-5 mol / L | pH 7; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 2,7 x 10-4 mol / L | pH 8; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 8,7 x 10-4 mol / L | pH 9; Suhu: 25 °C | (1) ACD |
| Harta | Nilai | kaayaan | Sumber |
| Kalarutan molar | 1,1 x 10-3 mol / L | pH 10; Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 2,1 x 10-6 mol / L | Cai Unbuffered pH 5,73; Suhu: 25 °C | (1) ACD |
| Beurat Molekul | 631.80 | ||
| pKa | 4,78±0,10 | Suhu Paling Asam: 25 °C | (1) ACD |
| pKa | -2.31±0.60 | Suhu Dasar: 25 °C | (1) ACD |
| Tekanan uap | 1,42 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 | 1,154±0,06 g/cm3 | Suhu: 20 °C; Pencét: 760 Torr | (1) ACD |
| Volume Molar | 547,3±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 | 20 | (1) ACD | |
| H Akséptor | 8 | (1) ACD | |
| H Donor | 2 | (1) ACD | |
| H Donor / Akséptor Jumlah | 10 | (1) ACD | |
| logP | 7,397±0,598 | Suhu: 25 °C | (1) ACD |
| Beurat Molekul | 631.80 |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Struktur Patali
| Harta | Nilai | kaayaan | Sumber |
| Wewengkon Permukaan Polar | 106 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 | 779,4±60,0 °C | Pencét: 760 Torr | (1) ACD |
| Éntalpi Nguap | 118,97±3,0 kJ/mol | Pencét: 760 Torr | (1) ACD |
| Titik kaingetan | 425,2±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
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