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

• ChemBase编号: 405592
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1([C@H]([C@H](C[C@]1(C(=O)O)C)C(=O)NCc1ccncc1)c1c(C)cccc1)C
• Canonical SMILES: O=C([C@H]1C[C@@](N([C@H]1c1ccccc1C)C)(C)C(=O)O)NCc1ccncc1
• InChI: InChI=1S/C21H25N3O3/c1-14-6-4-5-7-16(14)18-17(12-21(2,20(26)27)24(18)3)19(25)23-13-15-8-10-22-11-9-15/h4-11,17-18H,12-13H2,1-3H3,(H,23,25)(H,26,27)/t17-,18-,21-/m0/s1
• InChIKey: OGIXODGHZOSLDI-WFXMLNOXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.4318334
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5162139
• LogD (pH = 7.4): -0.41406253
• Log P: -0.4139658
• 摩尔折射率: 102.6568 cm^3
• 极化性: 39.87386 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.52
• LOG S: -3.95
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5