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

• ChemBase编号: 734796
• 分子式: C21H28N4O4
• 平均质量: 400.47142
• 单一同位素质量: 400.2110554
• SMILES: [C@]1(N([C@H]([C@H](C1)C(=O)NCc1onc(c1)C)c1cnccc1)C)(C(=O)O)CC(C)C
• Canonical SMILES: CC(C[C@]1(C[C@@H]([C@@H](N1C)c1cccnc1)C(=O)NCc1onc(c1)C)C(=O)O)C
• InChI: InChI=1S/C21H28N4O4/c1-13(2)9-21(20(27)28)10-17(18(25(21)4)15-6-5-7-22-11-15)19(26)23-12-16-8-14(3)24-29-16/h5-8,11,13,17-18H,9-10,12H2,1-4H3,(H,23,26)(H,27,28)/t17-,18-,21-/m0/s1
• InChIKey: JNNPCLPTMIKOOX-WFXMLNOXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.5945151
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2564044
• LogD (pH = 7.4): -1.256224
• Log P: -1.2557924
• 摩尔折射率: 107.2002 cm^3
• 极化性: 41.42156 Å^3
• 极化表面积: 108.56 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: 7
• 质子供体: 2
• Log P: 0.79
• LOG S: -3.56
• 极化表面积: 108.56 Å^2
• 可自由旋转的化学键: 7