(1R,5R)-6-(1H-indole-6-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 816569
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3cc4[nH]ccc4cc3)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C18H24N4O3S/c1-20(2)26(24,25)21-10-13-3-6-16(12-21)22(11-13)18(23)15-5-4-14-7-8-19-17(14)9-15/h4-5,7-9,13,16,19H,3,6,10-12H2,1-2H3/t13-,16+/m0/s1
• InChIKey: UBJRSRUNSXGMGM-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(1H-indole-6-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-(1H-indole-6-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-(1H-indol-6-ylcarbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• Acid pKa: 15.052568
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.50043535
• LogD (pH = 7.4): 0.50043684
• Log P: 0.50043684
• 摩尔折射率: 100.3281 cm^3
• 极化性: 40.321735 Å^3
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.7
• LOG S: -2.66
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 1