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

• ChemBase编号: 481514
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: [C@]1(N([C@H]([C@H](C1)C(=O)NCC(C)C)c1cnccc1)C)(C(=O)O)CC(C)C
• Canonical SMILES: CC(CNC(=O)[C@H]1C[C@@](N([C@H]1c1cccnc1)C)(CC(C)C)C(=O)O)C
• InChI: InChI=1S/C20H31N3O3/c1-13(2)9-20(19(25)26)10-16(18(24)22-11-14(3)4)17(23(20)5)15-7-6-8-21-12-15/h6-8,12-14,16-17H,9-11H2,1-5H3,(H,22,24)(H,25,26)/t16-,17-,20-/m0/s1
• InChIKey: FXERRSDQPJVEAO-ZWOKBUDYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.592928
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.15251659
• LogD (pH = 7.4): -0.15216523
• Log P: -0.15184718
• 摩尔折射率: 100.4208 cm^3
• 极化性: 39.570095 Å^3
• 极化表面积: 82.53 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: 5
• 质子供体: 2
• Log P: 2.09
• LOG S: -4.39
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 7