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

• ChemBase编号: 746603
• 分子式: C17H18F3NO3
• 平均质量: 341.3249296
• 单一同位素质量: 341.1238781
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)Cc1ccc(C(F)(F)F)cc1)C1CC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H18F3NO3/c18-17(19,20)12-5-1-10(2-6-12)7-15(22)21-8-13(11-3-4-11)14(9-21)16(23)24/h1-2,5-6,11,13-14H,3-4,7-9H2,(H,23,24)/t13-,14+/m0/s1
• InChIKey: ZSZUQOUTHHYBGZ-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.225595
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2520431
• LogD (pH = 7.4): -0.46934292
• Log P: 2.5465362
• 摩尔折射率: 80.4008 cm^3
• 极化性: 30.206902 Å^3
• 极化表面积: 57.61 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: 2.47
• LOG S: -3.8
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5