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

• ChemBase编号: 440790
• 分子式: C15H19F3N2O2
• 平均质量: 316.3187696
• 单一同位素质量: 316.13986252
• SMILES: [C@H]1(C(=O)O)[C@@H](CN(C1)Cc1cnc(C(F)(F)F)cc1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)Cc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C15H19F3N2O2/c1-2-3-11-8-20(9-12(11)14(21)22)7-10-4-5-13(19-6-10)15(16,17)18/h4-6,11-12H,2-3,7-9H2,1H3,(H,21,22)/t11-,12-/m1/s1
• InChIKey: IDHKBNFCYTWOGD-VXGBXAGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1434796
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2675859
• LogD (pH = 7.4): 0.26353997
• Log P: 0.26851183
• 摩尔折射率: 75.346 cm^3
• 极化性: 28.464886 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -5.66
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6