(3S,4S)-4-cyclopropyl-1-[2-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 844045
• 分子式: C15H15F3N2O4
• 平均质量: 344.2858096
• 单一同位素质量: 344.09839163
• SMILES: N1(C(=O)c2c(nc(C(F)(F)F)cc2)O)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)C(=O)c1ccc(nc1O)C(F)(F)F
• InChI: InChI=1S/C15H15F3N2O4/c16-15(17,18)11-4-3-8(12(21)19-11)13(22)20-5-9(7-1-2-7)10(6-20)14(23)24/h3-4,7,9-10H,1-2,5-6H2,(H,19,21)(H,23,24)/t9-,10+/m0/s1
• InChIKey: MUXRNZQFHXQVRS-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[2-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[2-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-{[2-hydroxy-6-(trifluoromethyl)-3-pyridinyl]carbonyl}-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.466029
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6510983
• LogD (pH = 7.4): -0.7122445
• Log P: 2.675441
• 摩尔折射率: 76.1149 cm^3
• 极化性: 28.124016 Å^3
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.36
• LOG S: -2.87
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 4