N-(7-{6-azabicyclo[3.2.1]octane-6-carbonyl}-1-methyl-2-phenyl-1H-1,3-benzodiazol-5-yl)ethane-1-sulfonamide

• ChemBase编号: 408611
• 分子式: C24H28N4O3S
• 平均质量: 452.56912
• 单一同位素质量: 452.18821178
• SMILES: n1(c(nc2c1c(C(=O)N1C3CC(C1)CCC3)cc(NS(=O)(=O)CC)c2)c1ccccc1)C
• Canonical SMILES: CCS(=O)(=O)Nc1cc2nc(n(c2c(c1)C(=O)N1CC2CC1CCC2)C)c1ccccc1
• InChI: InChI=1S/C24H28N4O3S/c1-3-32(30,31)26-18-13-20(24(29)28-15-16-8-7-11-19(28)12-16)22-21(14-18)25-23(27(22)2)17-9-5-4-6-10-17/h4-6,9-10,13-14,16,19,26H,3,7-8,11-12,15H2,1-2H3
• InChIKey: MOPWYWUCWKQNDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(7-{6-azabicyclo[3.2.1]octane-6-carbonyl}-1-methyl-2-phenyl-1H-1,3-benzodiazol-5-yl)ethane-1-sulfonamide
• IUPAC传统名: N-(7-{6-azabicyclo[3.2.1]octane-6-carbonyl}-1-methyl-2-phenyl-1,3-benzodiazol-5-yl)ethanesulfonamide
• 别名: N-[7-(6-azabicyclo[3.2.1]oct-6-ylcarbonyl)-1-methyl-2-phenyl-1H-benzimidazol-5-yl]ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 8.4619875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8485315
• LogD (pH = 7.4): 2.9007761
• Log P: 2.9342208
• 摩尔折射率: 134.5474 cm^3
• 极化性: 49.922306 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.75
• LOG S: -5.24
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3