C20H21NO4 1-Pyrrolidinecarboxylic acid, 4-hydroxy-2-(hydroxymethyl)-, 9H- fluorén-9-ylmethyl éster, (2S,4R)- (9CI, ACI)
| Sipat fisik konci | Nilai | Kaayaan |
| Beurat Molekul | 339.39 | - |
| Titik didih (diprediksi) | 549,8±40,0 °C | Pencét: 760 Torr |
| Kapadetan (diprediksi) | 1,318±0,06 g/cm3 | Suhu: 20 °C;Pencét: 760 Torr |
| pKa (diprediksi) | 14,53±0,40 | Suhu Paling Asam: 25 °C |
SMILES Canonical O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)N4CC(O)CC4CO
Isomerik SMILES C(OC(=O)N1[C@H](CO)C[C@@H](O)C1)C2C=3C(C=4C2=CC=CC4)=CC=CC3
InChI
InChI=1S/C20H21NO4/c22-11-13-9-14(23)10-21(13)20(24)25-12-19-17-7-3-1-5-15(17)16- 6-2-4-8-18(16)19/h1-8,13-14,19,22-23H,9-12
H2/t13-,14+/m0/s1
InChI Key
SCXXARDQPGZAJU-UONOGXRCSA-N
3 Ngaran séjén pikeun Zat ieu
Asam 1-Pyrrolidinecarboxylic, 4-hydroxy-2-(hydroxymethyl)-, 9H-fluorén-9-ylmethyl éster, (2S-trans)- (ZCI);9H-Fluorén-9-ilmétil (2S, 4R) -4-hidroksi-2-(hydroxymethyl) -1-pyrrolidinecarboxylate (ACI);(3R,5S)-N-Fmoc-3-Hydroxypyrrolidine-5-Métanol
| Pasipatan sadia |
| Biologis |
| Kimia |
| Kapadetan |
| Lipinski |
| Struktur Patali |
| Termal |
Biologis
| Harta | Nilai | Kaayaan | Sumber |
| Faktor Biokonsentrasi | 49.6 | pH 1;Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 49.6 | pH 2;Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 49.6 | pH 3;Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 49.6 | pH 4;Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 49.6 | pH 5;Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 49.6 | pH 6;Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 49.6 | pH 7;Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 49.6 | pH 8;Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 49.6 | pH 9;Suhu: 25 °C | (1) ACD |
| Faktor Biokonsentrasi | 49.6 | 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 | 569 | pH 1;Suhu: 25 °C | (1) ACD |
| Koc | 569 | pH 2;Suhu: 25 °C | (1) ACD |
| Koc | 569 | pH 3;Suhu: 25 °C | (1) ACD |
| Koc | 569 | pH 4;Suhu: 25 °C | (1) ACD |
| Koc | 569 | pH 5;Suhu: 25 °C | (1) ACD |
| Koc | 569 | pH 6;Suhu: 25 °C | (1) ACD |
| Koc | 569 | pH 7;Suhu: 25 °C | (1) ACD |
| Koc | 569 | pH 8;Suhu: 25 °C | (1) ACD |
| Koc | 569 | pH 9;Suhu: 25 °C | (1) ACD |
| Koc | 569 | pH 10;Suhu: 25 °C | (1) ACD |
| Harta | Nilai | Kaayaan | Sumber |
| logD | 2.53 | pH 1;Suhu: 25 °C | (1) ACD |
| logD | 2.53 | pH 2;Suhu: 25 °C | (1) ACD |
| logD | 2.53 | pH 3;Suhu: 25 °C | (1) ACD |
| logD | 2.53 | pH 4;Suhu: 25 °C | (1) ACD |
| logD | 2.53 | pH 5;Suhu: 25 °C | (1) ACD |
| logD | 2.53 | pH 6;Suhu: 25 °C | (1) ACD |
| logD | 2.53 | pH 7;Suhu: 25 °C | (1) ACD |
| logD | 2.53 | pH 8;Suhu: 25 °C | (1) ACD |
| logD | 2.53 | pH 9;Suhu: 25 °C | (1) ACD |
| logD | 2.53 | pH 10;Suhu: 25 °C | (1) ACD |
| logP | 2.534±0.636 | Suhu: 25 °C | (1) ACD |
| Kalarutan Intrinsik Massa | 0,078 g/L | Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,078 g/L | pH 1;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,078 g/L | pH 2;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,078 g/L | pH 3;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,078 g/L | pH 4;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,078 g/L | pH 5;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,078 g/L | pH 6;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,078 g/L | pH 7;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,078 g/L | pH 8;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,078 g/L | pH 9;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,078 g/L | pH 10;Suhu: 25 °C | (1) ACD |
| Massa kaleyuran | 0,078 g/L | Cai Unbuffered pH 7,00;Suhu: 25 °C | (1) ACD |
| Kalarutan Intrinsik Molar | 2,3 x 10-4 mol / L | Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 2,3 x 10-4 mol / L | pH 1;Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 2,3 x 10-4 mol / L | pH 2;Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 2,3 x 10-4 mol / L | pH 3;Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 2,3 x 10-4 mol / L | pH 4;Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 2,3 x 10-4 mol / L | pH 5;Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 2,3 x 10-4 mol / L | pH 6;Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 2,3 x 10-4 mol / L | pH 7;Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 2,3 x 10-4 mol / L | pH 8;Suhu: 25 °C | (1) ACD |
| Harta | Nilai | Kaayaan | Sumber |
| Kalarutan molar | 2,3 x 10-4 mol / L | pH 9;Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 2,3 x 10-4 mol / L | pH 10;Suhu: 25 °C | (1) ACD |
| Kalarutan molar | 2,3 x 10-4 mol / L | Cai Unbuffered pH 7,00;Suhu: 25 °C | (1) ACD |
| Beurat Molekul | 339.39 | ||
| pKa | 14,53±0,40 | Suhu Paling Asam: 25 °C | (1) ACD |
| pKa | -3.10±0.60 | Suhu Dasar: 25 °C | (1) ACD |
| Tekanan uap | 6,35 x 10-13 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 | 1,318±0,06 g/cm3 | Suhu: 20 °C;Pencét: 760 Torr | (1) ACD |
| Volume Molar | 257,3±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 | 6 | (1) ACD | |
| H Akséptor | 5 | (1) ACD | |
| H Donor | 2 | (1) ACD | |
| H Donor / Akséptor Jumlah | 7 | (1) ACD | |
| logP | 2.534±0.636 | Suhu: 25 °C | (1) ACD |
| Beurat Molekul | 339.39 |
(1) Diitung ngagunakeun Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Struktur Patali
| Harta | Nilai | Kaayaan | Sumber |
| Wewengkon Permukaan Polar | 70,0 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 | 549,8±40,0 °C | Pencét: 760 Torr | (1) ACD |
| Éntalpi Nguap | 87,32±3,0 kJ/mol | Pencét: 760 Torr | (1) ACD |
| Titik kaingetan | 286,3±27,3 °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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