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

• ChemBase编号: 686374
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: [C@]1(N([C@H]([C@@H](C(=O)NC2CCN(CC2)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)NC1CCN(CC1)C)C(=O)O)C
• InChI: InChI=1S/C22H34N4O3/c1-15(2)12-22(21(28)29)13-18(19(26(22)4)16-6-5-9-23-14-16)20(27)24-17-7-10-25(3)11-8-17/h5-6,9,14-15,17-19H,7-8,10-13H2,1-4H3,(H,24,27)(H,28,29)/t18-,19-,22-/m0/s1
• InChIKey: GYZCEVLOTVLNSO-IPJJNNNSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.5199913
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.298353
• LogD (pH = 7.4): -2.5587914
• Log P: -1.5211792
• 摩尔折射率: 112.1277 cm^3
• 极化性: 44.05205 Å^3
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.27
• LOG S: -3.99
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 6