1-tert-butyl-N-[2-(4-fluorobenzenesulfonyl)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 564864
• 分子式: C17H23FN2O4S
• 平均质量: 370.4389232
• 单一同位素质量: 370.13625645
• SMILES: N1(C(=O)CC(C1)C(=O)NCCS(=O)(=O)c1ccc(cc1)F)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)NCCS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C17H23FN2O4S/c1-17(2,3)20-11-12(10-15(20)21)16(22)19-8-9-25(23,24)14-6-4-13(18)5-7-14/h4-7,12H,8-11H2,1-3H3,(H,19,22)
• InChIKey: XFHUGBJWYNDCGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-N-[2-(4-fluorobenzenesulfonyl)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-tert-butyl-N-[2-(4-fluorobenzenesulfonyl)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-tert-butyl-N-{2-[(4-fluorophenyl)sulfonyl]ethyl}-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.409808
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43033233
• LogD (pH = 7.4): 0.43033236
• Log P: 0.43033242
• 摩尔折射率: 91.5774 cm^3
• 极化性: 36.17856 Å^3
• 极化表面积: 83.55 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: 0.54
• LOG S: -2.36
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 6