N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-methanesulfonamidoacetamide

• ChemBase编号: 700464
• 分子式: C15H20FN3O4S
• 平均质量: 357.4004032
• 单一同位素质量: 357.11585536
• SMILES: S(=O)(=O)(NCC(=O)NC1CC(=O)N(C1)CCc1ccc(F)cc1)C
• Canonical SMILES: O=C(NC1CN(C(=O)C1)CCc1ccc(cc1)F)CNS(=O)(=O)C
• InChI: InChI=1S/C15H20FN3O4S/c1-24(22,23)17-9-14(20)18-13-8-15(21)19(10-13)7-6-11-2-4-12(16)5-3-11/h2-5,13,17H,6-10H2,1H3,(H,18,20)
• InChIKey: RJEXNIFAZWPCJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-methanesulfonamidoacetamide
• IUPAC传统名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-methanesulfonamidoacetamide
• 别名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-[(methylsulfonyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 10.148994
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0173814
• LogD (pH = 7.4): -1.0180578
• Log P: -1.0173727
• 摩尔折射率: 85.4519 cm^3
• 极化性: 33.727665 Å^3
• 极化表面积: 95.58 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: 2
• Log P: -0.61
• LOG S: -2.6
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 6