7-(cyclobutylsulfamoyl)-N-(propan-2-yl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

• ChemBase编号: 695557
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)NC(C)C)CCc2cc1)NC1CCC1
• Canonical SMILES: CC(NC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)NC1CCC1)C
• InChI: InChI=1S/C17H25N3O3S/c1-12(2)18-17(21)20-9-8-13-6-7-16(10-14(13)11-20)24(22,23)19-15-4-3-5-15/h6-7,10,12,15,19H,3-5,8-9,11H2,1-2H3,(H,18,21)
• InChIKey: JKCDUBVRQHZAFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylsulfamoyl)-N-(propan-2-yl)-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
• IUPAC传统名: 7-(cyclobutylsulfamoyl)-N-isopropyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
• 别名: 7-[(cyclobutylamino)sulfonyl]-N-isopropyl-3,4-dihydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 10.105028
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5847694
• LogD (pH = 7.4): 1.584021
• Log P: 1.584779
• 摩尔折射率: 93.7891 cm^3
• 极化性: 36.762707 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.68
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3