N-cyclobutyl-2-(1H-imidazole-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 793439
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)c3ncc[nH]3)CCc2cc1)NC1CCC1
• Canonical SMILES: O=C(c1ncc[nH]1)N1CCc2c(C1)cc(cc2)S(=O)(=O)NC1CCC1
• InChI: InChI=1S/C17H20N4O3S/c22-17(16-18-7-8-19-16)21-9-6-12-4-5-15(10-13(12)11-21)25(23,24)20-14-2-1-3-14/h4-5,7-8,10,14,20H,1-3,6,9,11H2,(H,18,19)
• InChIKey: WMNCWUSUVYMERN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-2-(1H-imidazole-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: N-cyclobutyl-2-(1H-imidazole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: N-cyclobutyl-2-(1H-imidazol-2-ylcarbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.636421
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0322202
• LogD (pH = 7.4): 1.03213
• Log P: 1.0345148
• 摩尔折射率: 94.1508 cm^3
• 极化性: 36.332943 Å^3
• 极化表面积: 95.16 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: 4
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.39
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 3