5-oxo-1-(pyridin-4-ylmethyl)-N-{2-[(trifluoromethyl)sulfanyl]ethyl}pyrrolidine-3-carboxamide

• ChemBase编号: 425854
• 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)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)NCCSC(F)(F)F
• InChI: InChI=1S/C14H16F3N3O2S/c15-14(16,17)23-6-5-19-13(22)11-7-12(21)20(9-11)8-10-1-3-18-4-2-10/h1-4,11H,5-9H2,(H,19,22)
• InChIKey: XVOXOADKRBHJSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-(pyridin-4-ylmethyl)-N-{2-[(trifluoromethyl)sulfanyl]ethyl}pyrrolidine-3-carboxamide
• IUPAC传统名: 5-oxo-1-(pyridin-4-ylmethyl)-N-{2-[(trifluoromethyl)sulfanyl]ethyl}pyrrolidine-3-carboxamide
• 别名: 5-oxo-1-(4-pyridinylmethyl)-N-{2-[(trifluoromethyl)thio]ethyl}-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.708414
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9695273
• LogD (pH = 7.4): 1.0775113
• Log P: 1.0791311
• 摩尔折射率: 79.7676 cm^3
• 极化性: 30.207094 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