5-oxo-1-(pyridin-3-ylmethyl)-N-{2-[(trifluoromethyl)sulfanyl]ethyl}pyrrolidine-3-carboxamide

• ChemBase编号: 828784
• 分子式: C14H16F3N3O2S
• 平均质量: 347.3559496
• 单一同位素质量: 347.09153243
• SMILES: N1(C(=O)CC(C1)C(=O)NCCSC(F)(F)F)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)NCCSC(F)(F)F
• InChI: InChI=1S/C14H16F3N3O2S/c15-14(16,17)23-5-4-19-13(22)11-6-12(21)20(9-11)8-10-2-1-3-18-7-10/h1-3,7,11H,4-6,8-9H2,(H,19,22)
• InChIKey: DIYWDRYTWYNZLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-(pyridin-3-ylmethyl)-N-{2-[(trifluoromethyl)sulfanyl]ethyl}pyrrolidine-3-carboxamide
• IUPAC传统名: 5-oxo-1-(pyridin-3-ylmethyl)-N-{2-[(trifluoromethyl)sulfanyl]ethyl}pyrrolidine-3-carboxamide
• 别名: 5-oxo-1-(3-pyridinylmethyl)-N-{2-[(trifluoromethyl)thio]ethyl}-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.710191
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0068568
• LogD (pH = 7.4): 1.0781213
• Log P: 1.0791311
• 摩尔折射率: 79.7676 cm^3
• 极化性: 30.207325 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.84
• LOG S: -1.15
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7