5-(1-cyclopentylpyrrolidin-2-yl)-N-[2-(methylsulfamoyl)ethyl]thiophene-2-carboxamide

• ChemBase编号: 466595
• 分子式: C17H27N3O3S2
• 平均质量: 385.54458
• 单一同位素质量: 385.14938374
• SMILES: S(=O)(=O)(CCNC(=O)c1sc(C2N(C3CCCC3)CCC2)cc1)NC
• Canonical SMILES: CNS(=O)(=O)CCNC(=O)c1ccc(s1)C1CCCN1C1CCCC1
• InChI: InChI=1S/C17H27N3O3S2/c1-18-25(22,23)12-10-19-17(21)16-9-8-15(24-16)14-7-4-11-20(14)13-5-2-3-6-13/h8-9,13-14,18H,2-7,10-12H2,1H3,(H,19,21)
• InChIKey: AOIUGTNOBRFXCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-cyclopentylpyrrolidin-2-yl)-N-[2-(methylsulfamoyl)ethyl]thiophene-2-carboxamide
• IUPAC传统名: 5-(1-cyclopentylpyrrolidin-2-yl)-N-[2-(methylsulfamoyl)ethyl]thiophene-2-carboxamide
• 别名: 5-(1-cyclopentyl-2-pyrrolidinyl)-N-{2-[(methylamino)sulfonyl]ethyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.690744
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.696128
• LogD (pH = 7.4): -0.121095106
• Log P: 1.5236369
• 摩尔折射率: 99.9926 cm^3
• 极化性: 39.36509 Å^3
• 极化表面积: 78.51 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: 2.1
• LOG S: -3.8
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6