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

• ChemBase编号: 544989
• 分子式: C18H25F2N3O3
• 平均质量: 369.4062064
• 单一同位素质量: 369.18639812
• SMILES: [C@]1(N([C@H]([C@H](C1)C(=O)NCC(F)F)c1cnccc1)C)(C(=O)O)CC(C)C
• Canonical SMILES: CC(C[C@]1(C[C@@H]([C@@H](N1C)c1cccnc1)C(=O)NCC(F)F)C(=O)O)C
• InChI: InChI=1S/C18H25F2N3O3/c1-11(2)7-18(17(25)26)8-13(16(24)22-10-14(19)20)15(23(18)3)12-5-4-6-21-9-12/h4-6,9,11,13-15H,7-8,10H2,1-3H3,(H,22,24)(H,25,26)/t13-,15-,18-/m0/s1
• InChIKey: NTEZDFYLEUBPFF-YEWWUXTCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.718157
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9304209
• LogD (pH = 7.4): -0.93009466
• Log P: -0.9297517
• 摩尔折射率: 91.237 cm^3
• 极化性: 35.41628 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: 1.21
• LOG S: -3.7
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 7