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

• ChemBase编号: 590132
• 分子式: C16H17FN2O3S2
• 平均质量: 368.4461832
• 单一同位素质量: 368.06646263
• SMILES: S(=O)(=O)(c1ccsc1)NC1CC(=O)N(C1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1CC(CC1=O)NS(=O)(=O)c1cscc1
• InChI: InChI=1S/C16H17FN2O3S2/c17-13-3-1-12(2-4-13)5-7-19-10-14(9-16(19)20)18-24(21,22)15-6-8-23-11-15/h1-4,6,8,11,14,18H,5,7,9-10H2
• InChIKey: OLKLSSLAHPDTMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}thiophene-3-sulfonamide
• IUPAC传统名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}thiophene-3-sulfonamide
• 别名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxo-3-pyrrolidinyl}-3-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.541517
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9828435
• LogD (pH = 7.4): 1.980112
• Log P: 1.9828786
• 摩尔折射率: 89.9032 cm^3
• 极化性: 35.177822 Å^3
• 极化表面积: 66.48 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: 3.48
• LOG S: -3.24
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5