methyl 1-[(3R,5S)-5-{[2-(3-chlorophenyl)ethyl]carbamoyl}-1-(quinolin-8-ylmethyl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 719577
• 分子式: C27H27ClN6O3
• 平均质量: 518.99468
• 单一同位素质量: 518.18331643
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(Cc2c3ncccc3ccc2)C1)C(=O)NCCc1cc(Cl)ccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@H]1CN([C@@H](C1)C(=O)NCCc1cccc(c1)Cl)Cc1cccc2c1nccc2
• InChI: InChI=1S/C27H27ClN6O3/c1-37-27(36)23-17-34(32-31-23)22-14-24(26(35)30-12-10-18-5-2-9-21(28)13-18)33(16-22)15-20-7-3-6-19-8-4-11-29-25(19)20/h2-9,11,13,17,22,24H,10,12,14-16H2,1H3,(H,30,35)/t22-,24+/m1/s1
• InChIKey: RXHCDSQZDBNVOJ-VWNXMTODSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3R,5S)-5-{[2-(3-chlorophenyl)ethyl]carbamoyl}-1-(quinolin-8-ylmethyl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3R,5S)-5-{[2-(3-chlorophenyl)ethyl]carbamoyl}-1-(quinolin-8-ylmethyl)pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-[(3R,5S)-5-({[2-(3-chlorophenyl)ethyl]amino}carbonyl)-1-(8-quinolinylmethyl)-3-pyrrolidinyl]-1H-1,2,3-triazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 14.434802
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0165594
• LogD (pH = 7.4): 3.5432699
• Log P: 3.7823834
• 摩尔折射率: 150.8125 cm^3
• 极化性: 55.096127 Å^3
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 4.79
• LOG S: -6.2
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 8