5-[1-(3-methylbut-2-en-1-yl)pyrrolidin-2-yl]-N-[2-(methylsulfamoyl)ethyl]thiophene-2-carboxamide

• ChemBase编号: 829567
• 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(cc1)C1N(CC=C(C)C)CCC1)NC
• Canonical SMILES: CNS(=O)(=O)CCNC(=O)c1ccc(s1)C1CCCN1CC=C(C)C
• InChI: InChI=1S/C17H27N3O3S2/c1-13(2)8-11-20-10-4-5-14(20)15-6-7-16(24-15)17(21)19-9-12-25(22,23)18-3/h6-8,14,18H,4-5,9-12H2,1-3H3,(H,19,21)
• InChIKey: FGGFCPOOBIXUBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(3-methylbut-2-en-1-yl)pyrrolidin-2-yl]-N-[2-(methylsulfamoyl)ethyl]thiophene-2-carboxamide
• IUPAC传统名: 5-[1-(3-methylbut-2-en-1-yl)pyrrolidin-2-yl]-N-[2-(methylsulfamoyl)ethyl]thiophene-2-carboxamide
• 别名: N-{2-[(methylamino)sulfonyl]ethyl}-5-[1-(3-methyl-2-buten-1-yl)-2-pyrrolidinyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.689885
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0149804
• LogD (pH = 7.4): 0.7561386
• Log P: 1.5301812
• 摩尔折射率: 102.6976 cm^3
• 极化性: 39.8351 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.42
• LOG S: -4.08
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7