2-(2H-1,3-benzodioxol-5-yloxy)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 627194
• 分子式: C17H22N2O6S
• 平均质量: 382.43138
• 单一同位素质量: 382.11985743
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)COc3cc4c(OCO4)cc3)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H22N2O6S/c1-26(21,22)18-7-12-2-3-13(9-18)19(8-12)17(20)10-23-14-4-5-15-16(6-14)25-11-24-15/h4-6,12-13H,2-3,7-11H2,1H3/t12-,13+/m0/s1
• InChIKey: ZHPJYCCUCFXJOV-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yloxy)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yloxy)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1R*,5R*)-6-[(1,3-benzodioxol-5-yloxy)acetyl]-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 16.540146
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.30366027
• LogD (pH = 7.4): -0.30366027
• Log P: -0.30366027
• 摩尔折射率: 91.732 cm^3
• 极化性: 37.07997 Å^3
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.96
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 3