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

• ChemBase编号: 827508
• 分子式: C18H23FN2O4S
• 平均质量: 382.4496232
• 单一同位素质量: 382.13625645
• SMILES: N1(C(=O)CC(C1)C(=O)NCCS(=O)(=O)c1ccc(cc1)F)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCCS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C18H23FN2O4S/c19-14-5-7-16(8-6-14)26(24,25)10-9-20-18(23)13-11-17(22)21(12-13)15-3-1-2-4-15/h5-8,13,15H,1-4,9-12H2,(H,20,23)
• InChIKey: PIGHBNPGOGVUCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.400178
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7310745
• LogD (pH = 7.4): 0.7310746
• Log P: 0.73107463
• 摩尔折射率: 94.185 cm^3
• 极化性: 37.29483 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: 0.81
• LOG S: -2.68
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 6