(3S,4S)-4-cyclopropyl-1-{2-[2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl]acetyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 413880
• 分子式: C16H17F3N2O4
• 平均质量: 358.3123896
• 单一同位素质量: 358.11404169
• SMILES: c1(C(F)(F)F)cn(c(=O)cc1)CC(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)Cn1cc(ccc1=O)C(F)(F)F
• InChI: InChI=1S/C16H17F3N2O4/c17-16(18,19)10-3-4-13(22)20(5-10)8-14(23)21-6-11(9-1-2-9)12(7-21)15(24)25/h3-5,9,11-12H,1-2,6-8H2,(H,24,25)/t11-,12+/m0/s1
• InChIKey: LRCNEKNQOWJFNT-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-{2-[2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl]acetyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-{2-[2-oxo-5-(trifluoromethyl)pyridin-1-yl]acetyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-{[2-oxo-5-(trifluoromethyl)-1(2H)-pyridinyl]acetyl}-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1161785
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0143088
• LogD (pH = 7.4): -2.7046962
• Log P: 0.38400328
• 摩尔折射率: 81.3026 cm^3
• 极化性: 30.032421 Å^3
• 极化表面积: 77.92 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: 1.31
• LOG S: -2.93
• 极化表面积: 79.61 Å^2
• 可自由旋转的化学键: 5