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

• ChemBase编号: 403362
• 分子式: C15H19F3N2O2
• 平均质量: 316.3187696
• 单一同位素质量: 316.13986252
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)O)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: OC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)C(F)(F)F)N(C)C
• InChI: InChI=1S/C15H19F3N2O2/c1-19(2)12-7-13(14(21)22)20(9-12)8-10-4-3-5-11(6-10)15(16,17)18/h3-6,12-13H,7-9H2,1-2H3,(H,21,22)/t12-,13+/m1/s1
• InChIKey: UZRZAKDYJCFZDL-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.5886263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39760238
• LogD (pH = 7.4): -0.28446588
• Log P: -0.2855903
• 摩尔折射率: 76.99 cm^3
• 极化性: 28.995708 Å^3
• 极化表面积: 43.78 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: 1.78
• LOG S: -5.1
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5