2-(2-methylpentanoyl)-N-(2H-1,2,3,4-tetrazol-5-yl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 469111
• 分子式: C16H22N6O3S
• 平均质量: 378.44928
• 单一同位素质量: 378.14740959
• SMILES: S(=O)(=O)(Nc1nn[nH]n1)c1cc2CN(C(=O)C(CCC)C)CCc2cc1
• Canonical SMILES: CCCC(C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)Nc1n[nH]nn1)C
• InChI: InChI=1S/C16H22N6O3S/c1-3-4-11(2)15(23)22-8-7-12-5-6-14(9-13(12)10-22)26(24,25)19-16-17-20-21-18-16/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H2,17,18,19,20,21)
• InChIKey: ZHSHQCSUCYUXGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.5721717
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1075852
• LogD (pH = 7.4): 1.0462284
• Log P: 2.1399786
• 摩尔折射率: 99.3142 cm^3
• 极化性: 37.385727 Å^3
• 极化表面积: 120.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.4
• LOG S: -3.15
• 极化表面积: 120.94 Å^2
• 可自由旋转的化学键: 5