(2S,4S,5R)-5-(2-chlorophenyl)-1,2-dimethyl-4-[(pyridin-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 699168
• 分子式: C20H22ClN3O3
• 平均质量: 387.85998
• 单一同位素质量: 387.13496926
• SMILES: N1([C@H]([C@H](C[C@]1(C(=O)O)C)C(=O)NCc1ccncc1)c1c(Cl)cccc1)C
• Canonical SMILES: O=C([C@H]1C[C@@](N([C@H]1c1ccccc1Cl)C)(C)C(=O)O)NCc1ccncc1
• InChI: InChI=1S/C20H22ClN3O3/c1-20(19(26)27)11-15(18(25)23-12-13-7-9-22-10-8-13)17(24(20)2)14-5-3-4-6-16(14)21/h3-10,15,17H,11-12H2,1-2H3,(H,23,25)(H,26,27)/t15-,17-,20-/m0/s1
• InChIKey: DCHGYJRSBGCMBL-KNBMTAEXSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-5-(2-chlorophenyl)-1,2-dimethyl-4-[(pyridin-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-5-(2-chlorophenyl)-1,2-dimethyl-4-[(pyridin-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-5-(2-chlorophenyl)-1,2-dimethyl-4-{[(pyridin-4-ylmethyl)amino]carbonyl}pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 1.3091648
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4294732
• LogD (pH = 7.4): -0.32698578
• Log P: -0.32600245
• 摩尔折射率: 102.4204 cm^3
• 极化性: 40.000774 Å^3
• 极化表面积: 82.53 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 1.65
• LOG S: -4.21
• 极化表面积: 82.53 Å^2