3-[(1R,5S)-6-azabicyclo[3.2.1]octane-6-carbonyl]-N-(1H-imidazol-2-ylmethyl)benzene-1-sulfonamide

• ChemBase编号: 634001
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: S(=O)(=O)(NCc1ncc[nH]1)c1cc(C(=O)N2[C@@H]3C[C@H](C2)CCC3)ccc1
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H]1CCC2)c1cccc(c1)S(=O)(=O)NCc1ncc[nH]1
• InChI: InChI=1S/C18H22N4O3S/c23-18(22-12-13-3-1-5-15(22)9-13)14-4-2-6-16(10-14)26(24,25)21-11-17-19-7-8-20-17/h2,4,6-8,10,13,15,21H,1,3,5,9,11-12H2,(H,19,20)/t13-,15+/m1/s1
• InChIKey: DNONFKDDNWVMTC-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1R,5S)-6-azabicyclo[3.2.1]octane-6-carbonyl]-N-(1H-imidazol-2-ylmethyl)benzene-1-sulfonamide
• IUPAC传统名: 3-[(1R,5S)-6-azabicyclo[3.2.1]octane-6-carbonyl]-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide
• 别名: 3-[(1R*,5S*)-6-azabicyclo[3.2.1]oct-6-ylcarbonyl]-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.856885
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.40382102
• LogD (pH = 7.4): 1.0009971
• Log P: 1.0262564
• 摩尔折射率: 98.032 cm^3
• 极化性: 38.158176 Å^3
• 极化表面积: 95.16 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: 4
• 质子供体: 2
• Log P: 0.56
• LOG S: -2.41
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 4