5-[1-(benzylsulfamoyl)pyrrolidin-2-yl]-N-methylthiophene-2-carboxamide

• ChemBase编号: 759190
• 分子式: C17H21N3O3S2
• 平均质量: 379.49694
• 单一同位素质量: 379.10243355
• SMILES: S(=O)(=O)(N1C(c2sc(C(=O)NC)cc2)CCC1)NCc1ccccc1
• Canonical SMILES: CNC(=O)c1ccc(s1)C1CCCN1S(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C17H21N3O3S2/c1-18-17(21)16-10-9-15(24-16)14-8-5-11-20(14)25(22,23)19-12-13-6-3-2-4-7-13/h2-4,6-7,9-10,14,19H,5,8,11-12H2,1H3,(H,18,21)
• InChIKey: XXIAOOOENIYXGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(benzylsulfamoyl)pyrrolidin-2-yl]-N-methylthiophene-2-carboxamide
• IUPAC传统名: 5-[1-(benzylsulfamoyl)pyrrolidin-2-yl]-N-methylthiophene-2-carboxamide
• 别名: 5-{1-[(benzylamino)sulfonyl]pyrrolidin-2-yl}-N-methylthiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.555057
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7138689
• LogD (pH = 7.4): 1.713603
• Log P: 1.7138722
• 摩尔折射率: 98.6172 cm^3
• 极化性: 38.61931 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.7
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4