(2S,4S,5R)-5-(2,3-difluorophenyl)-4-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]-1-methylpyrrolidine-2-carboxylic acid

• ChemBase编号: 767950
• 分子式: C18H24F2N2O4
• 平均质量: 370.3909664
• 单一同位素质量: 370.1704137
• SMILES: N1([C@H]([C@H](C[C@H]1C(=O)O)C(=O)NCC(CO)(C)C)c1c(c(F)ccc1)F)C
• Canonical SMILES: OCC(CNC(=O)[C@H]1C[C@H](N([C@H]1c1cccc(c1F)F)C)C(=O)O)(C)C
• InChI: InChI=1S/C18H24F2N2O4/c1-18(2,9-23)8-21-16(24)11-7-13(17(25)26)22(3)15(11)10-5-4-6-12(19)14(10)20/h4-6,11,13,15,23H,7-9H2,1-3H3,(H,21,24)(H,25,26)/t11-,13-,15-/m0/s1
• InChIKey: ZMTGBVPZAJECQO-WHOFXGATSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-5-(2,3-difluorophenyl)-4-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]-1-methylpyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-5-(2,3-difluorophenyl)-4-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]-1-methylpyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-5-(2,3-difluorophenyl)-4-{[(3-hydroxy-2,2-dimethylpropyl)amino]carbonyl}-1-methylpyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.459046
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.2266908
• LogD (pH = 7.4): -1.2676494
• Log P: -1.2263803
• 摩尔折射率: 90.7964 cm^3
• 极化性: 35.051247 Å^3
• 极化表面积: 89.87 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: 5
• 质子供体: 3
• Log P: 0.66
• LOG S: -4.53
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 6