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

• ChemBase编号: 697592
• 分子式: C16H18F3NO2
• 平均质量: 313.3148296
• 单一同位素质量: 313.12896348
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)Cc1c(C(F)(F)F)cccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H18F3NO2/c17-16(18,19)14-4-2-1-3-11(14)7-20-8-12(10-5-6-10)13(9-20)15(21)22/h1-4,10,12-13H,5-9H2,(H,21,22)/t12-,13+/m0/s1
• InChIKey: TWWISHFSQLBPMA-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5236921
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.47748533
• LogD (pH = 7.4): 0.47437266
• Log P: 0.47988048
• 摩尔折射率: 76.0203 cm^3
• 极化性: 28.584452 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: 2.84
• LOG S: -5.98
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5