(3S,4R)-4-(3-fluorophenyl)-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 365693
• 分子式: C18H16F4N2O2
• 平均质量: 368.3254528
• 单一同位素质量: 368.11479064
• SMILES: [C@@H]1([C@H](c2cc(F)ccc2)CN(C1)Cc1cnc(C(F)(F)F)cc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)Cc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C18H16F4N2O2/c19-13-3-1-2-12(6-13)14-9-24(10-15(14)17(25)26)8-11-4-5-16(23-7-11)18(20,21)22/h1-7,14-15H,8-10H2,(H,25,26)/t14-,15+/m0/s1
• InChIKey: CVHCPQDALHGBAE-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-fluorophenyl)-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-fluorophenyl)-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-fluorophenyl)-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.999876
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6564466
• LogD (pH = 7.4): 0.6383214
• Log P: 0.65667826
• 摩尔折射率: 86.4554 cm^3
• 极化性: 32.254948 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -6.17
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5