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

• ChemBase编号: 532737
• 分子式: C14H17FN2O4S
• 平均质量: 328.3591832
• 单一同位素质量: 328.08930625
• SMILES: S(=O)(=O)(c1ccc(cc1)F)CCNC(=O)C1CN(C(=O)C1)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C)NCCS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C14H17FN2O4S/c1-17-9-10(8-13(17)18)14(19)16-6-7-22(20,21)12-4-2-11(15)3-5-12/h2-5,10H,6-9H2,1H3,(H,16,19)
• InChIKey: RHPUVOBRJDZVBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.15442
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6236273
• LogD (pH = 7.4): -0.6236273
• Log P: -0.62362725
• 摩尔折射率: 77.7718 cm^3
• 极化性: 30.708195 Å^3
• 极化表面积: 83.55 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: 4
• 质子供体: 1
• Log P: -0.69
• LOG S: -2.31
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 5