2-(2,2-dimethylpropanoyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 786972
• 分子式: C17H22N4O3S2
• 平均质量: 394.51158
• 单一同位素质量: 394.11333258
• SMILES: S(=O)(=O)(Nc1sc(nn1)C)c1cc2CN(C(=O)C(C)(C)C)CCc2cc1
• Canonical SMILES: Cc1nnc(s1)NS(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)C(C)(C)C
• InChI: InChI=1S/C17H22N4O3S2/c1-11-18-19-16(25-11)20-26(23,24)14-6-5-12-7-8-21(10-13(12)9-14)15(22)17(2,3)4/h5-6,9H,7-8,10H2,1-4H3,(H,19,20)
• InChIKey: WHGWFZCOMSRLAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2-dimethylpropanoyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: 2-(2,2-dimethylpropanoyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: 2-(2,2-dimethylpropanoyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 6.5729685
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0199058
• LogD (pH = 7.4): 1.4105936
• Log P: 2.050988
• 摩尔折射率: 101.9613 cm^3
• 极化性: 39.155613 Å^3
• 极化表面积: 92.26 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: 5
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.77
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 3