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

• ChemBase编号: 511098
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: [C@]1(N([C@H]([C@@H](C(=O)N(Cc2ncc[nH]2)C)C1)c1cnccc1)C)(C(=O)O)CC(C)C
• Canonical SMILES: CC(C[C@]1(C[C@@H]([C@@H](N1C)c1cccnc1)C(=O)N(Cc1ncc[nH]1)C)C(=O)O)C
• InChI: InChI=1S/C21H29N5O3/c1-14(2)10-21(20(28)29)11-16(18(26(21)4)15-6-5-7-22-12-15)19(27)25(3)13-17-23-8-9-24-17/h5-9,12,14,16,18H,10-11,13H2,1-4H3,(H,23,24)(H,28,29)/t16-,18-,21-/m0/s1
• InChIKey: INAUBPCHJOIMIE-MDKPJZGXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.2704785
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1237855
• LogD (pH = 7.4): -1.5174022
• Log P: -1.5005332
• 摩尔折射率: 108.4677 cm^3
• 极化性: 42.310394 Å^3
• 极化表面积: 102.42 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: 0.53
• LOG S: -3.33
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 7