(1R,5R)-6-(2H-1,3-benzodioxole-5-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 564482
• 分子式: C17H23N3O5S
• 平均质量: 381.44662
• 单一同位素质量: 381.13584185
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3cc4c(OCO4)cc3)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)OCO2
• InChI: InChI=1S/C17H23N3O5S/c1-18(2)26(22,23)19-8-12-3-5-14(10-19)20(9-12)17(21)13-4-6-15-16(7-13)25-11-24-15/h4,6-7,12,14H,3,5,8-11H2,1-2H3/t12-,14+/m0/s1
• InChIKey: DORYASPZPUUJEX-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(2H-1,3-benzodioxole-5-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-(2H-1,3-benzodioxole-5-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-(1,3-benzodioxol-5-ylcarbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.024906801
• LogD (pH = 7.4): 0.024908299
• Log P: 0.02490832
• 摩尔折射率: 95.0085 cm^3
• 极化性: 37.677956 Å^3
• 极化表面积: 79.39 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: 5
• 质子供体: 0
• Log P: -1.22
• LOG S: -2.25
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 1