(2S,4S,5R)-1,2-dimethyl-4-[methyl(pyridin-3-ylmethyl)carbamoyl]-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 532208
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1([C@H]([C@@H](C(=O)N(Cc2cnccc2)C)C[C@]1(C(=O)O)C)c1c(C)cccc1)C
• Canonical SMILES: CN(C(=O)[C@H]1C[C@@](N([C@H]1c1ccccc1C)C)(C)C(=O)O)Cc1cccnc1
• InChI: InChI=1S/C22H27N3O3/c1-15-8-5-6-10-17(15)19-18(12-22(2,21(27)28)25(19)4)20(26)24(3)14-16-9-7-11-23-13-16/h5-11,13,18-19H,12,14H2,1-4H3,(H,27,28)/t18-,19-,22-/m0/s1
• InChIKey: AUZOIZYRJJTNBV-IPJJNNNSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-1,2-dimethyl-4-[methyl(pyridin-3-ylmethyl)carbamoyl]-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-1,2-dimethyl-4-[methyl(pyridin-3-ylmethyl)carbamoyl]-5-(2-methylphenyl)pyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-1,2-dimethyl-5-(2-methylphenyl)-4-{[methyl(pyridin-3-ylmethyl)amino]carbonyl}pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.4817375
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.25363287
• LogD (pH = 7.4): -0.18977271
• Log P: -0.19013624
• 摩尔折射率: 107.5535 cm^3
• 极化性: 41.71445 Å^3
• 极化表面积: 73.74 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: 1
• Log P: 1.81
• LOG S: -4.3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5