(3S,4S)-4-cyclopropyl-1-{[3-fluoro-2-(trifluoromethyl)phenyl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 496573
• 分子式: C16H17F4NO2
• 平均质量: 331.3052928
• 单一同位素质量: 331.11954167
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)Cc1c(C(F)(F)F)c(F)ccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)Cc1cccc(c1C(F)(F)F)F
• InChI: InChI=1S/C16H17F4NO2/c17-13-3-1-2-10(14(13)16(18,19)20)6-21-7-11(9-4-5-9)12(8-21)15(22)23/h1-3,9,11-12H,4-8H2,(H,22,23)/t11-,12+/m0/s1
• InChIKey: JDEHWUJOURESOI-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-{[3-fluoro-2-(trifluoromethyl)phenyl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-{[3-fluoro-2-(trifluoromethyl)phenyl]methyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[3-fluoro-2-(trifluoromethyl)benzyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1914368
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.62393296
• LogD (pH = 7.4): 0.59899193
• Log P: 0.62437564
• 摩尔折射率: 76.2367 cm^3
• 极化性: 28.40681 Å^3
• 极化表面积: 40.54 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: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -6.17
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5