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

• ChemBase编号: 712172
• 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](C1)C(=O)NCc1cn(nc1)C)c1cnccc1)C)(C(=O)O)CC(C)C
• Canonical SMILES: CC(C[C@]1(C[C@@H]([C@@H](N1C)c1cccnc1)C(=O)NCc1cnn(c1)C)C(=O)O)C
• InChI: InChI=1S/C21H29N5O3/c1-14(2)8-21(20(28)29)9-17(18(26(21)4)16-6-5-7-22-12-16)19(27)23-10-15-11-24-25(3)13-15/h5-7,11-14,17-18H,8-10H2,1-4H3,(H,23,27)(H,28,29)/t17-,18-,21-/m0/s1
• InChIKey: GQCMTXIJKNZOLX-WFXMLNOXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.9077582
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2447071
• LogD (pH = 7.4): -1.2443095
• Log P: -1.243965
• 摩尔折射率: 120.1926 cm^3
• 极化性: 42.22368 Å^3
• 极化表面积: 100.35 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: 0.42
• LOG S: -3.24
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 7