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

• ChemBase编号: 444989
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: [C@]1(N([C@H]([C@@H](C(=O)N[C@@H]2CC[C@H](CC2)O)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[C@@H]1CC[C@H](CC1)O)C(=O)O)C
• InChI: InChI=1S/C22H33N3O4/c1-14(2)11-22(21(28)29)12-18(19(25(22)3)15-5-4-10-23-13-15)20(27)24-16-6-8-17(26)9-7-16/h4-5,10,13-14,16-19,26H,6-9,11-12H2,1-3H3,(H,24,27)(H,28,29)/t16-,17-,18-,19-,22-/m0/s1
• InChIKey: JOQJDNPUFSMRCK-SHUHUVMISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.5146888
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.98429877
• LogD (pH = 7.4): -0.98402315
• Log P: -0.9836462
• 摩尔折射率: 109.3603 cm^3
• 极化性: 43.159367 Å^3
• 极化表面积: 102.76 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: 3
• Log P: 1.03
• LOG S: -3.79
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 6