(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)-N-{4-[(trifluoromethyl)sulfanyl]phenyl}pyrrolidine-1-carboxamide

• ChemBase编号: 481728
• 分子式: C15H20F3N3O2S
• 平均质量: 363.3984096
• 单一同位素质量: 363.12283256
• SMILES: N1(C(=O)Nc2ccc(SC(F)(F)F)cc2)C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)Nc1ccc(cc1)SC(F)(F)F)N(C)C
• InChI: InChI=1S/C15H20F3N3O2S/c1-20(2)11-7-12(9-22)21(8-11)14(23)19-10-3-5-13(6-4-10)24-15(16,17)18/h3-6,11-12,22H,7-9H2,1-2H3,(H,19,23)/t11-,12+/m1/s1
• InChIKey: MEDQXZCFIQJAAR-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)-N-{4-[(trifluoromethyl)sulfanyl]phenyl}pyrrolidine-1-carboxamide
• IUPAC传统名: (2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)-N-{4-[(trifluoromethyl)sulfanyl]phenyl}pyrrolidine-1-carboxamide
• 别名: (2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)-N-{4-[(trifluoromethyl)thio]phenyl}pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.006696
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.24355419
• LogD (pH = 7.4): 1.508065
• Log P: 2.6300004
• 摩尔折射率: 88.9248 cm^3
• 极化性: 33.034283 Å^3
• 极化表面积: 55.81 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: 2
• Log P: 0.94
• LOG S: -2.65
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5