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

• ChemBase编号: 383786
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: [C@]1(N([C@H]([C@H](C1)C(=O)NCc1ncccc1)c1cnccc1)C)(C(=O)O)CC(C)C
• Canonical SMILES: CC(C[C@]1(C[C@@H]([C@@H](N1C)c1cccnc1)C(=O)NCc1ccccn1)C(=O)O)C
• InChI: InChI=1S/C22H28N4O3/c1-15(2)11-22(21(28)29)12-18(19(26(22)3)16-7-6-9-23-13-16)20(27)25-14-17-8-4-5-10-24-17/h4-10,13,15,18-19H,11-12,14H2,1-3H3,(H,25,27)(H,28,29)/t18-,19-,22-/m0/s1
• InChIKey: DSRWJPGXEWOHCU-IPJJNNNSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.1826905
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8218949
• LogD (pH = 7.4): -0.8085434
• Log P: -0.808449
• 摩尔折射率: 108.6101 cm^3
• 极化性: 42.740177 Å^3
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.98
• LOG S: -3.7
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 7