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

• ChemBase编号: 335563
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)Cc1cc2c(OCO2)cc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C17H25N3O4S/c1-18(2)25(21,22)20-10-14-3-5-15(11-20)19(9-14)8-13-4-6-16-17(7-13)24-12-23-16/h4,6-7,14-15H,3,5,8-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: WWPOWFIZHLQBLY-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(2H-1,3-benzodioxol-5-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-(2H-1,3-benzodioxol-5-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-(1,3-benzodioxol-5-ylmethyl)-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): -0.97273016
• LogD (pH = 7.4): 0.47923407
• Log P: 0.66831267
• 摩尔折射率: 94.6794 cm^3
• 极化性: 38.14277 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.6
• LOG S: -1.38
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 2