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

• ChemBase编号: 851269
• 分子式: C17H22N2O5S
• 平均质量: 366.43198
• 单一同位素质量: 366.12494281
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)Cc3cc4c(OCO4)cc3)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H22N2O5S/c1-25(21,22)18-8-13-2-4-14(10-18)19(9-13)17(20)7-12-3-5-15-16(6-12)24-11-23-15/h3,5-6,13-14H,2,4,7-11H2,1H3/t13-,14+/m0/s1
• InChIKey: ISXNVOMOARUMLR-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.0137758525
• LogD (pH = 7.4): 0.013775968
• Log P: 0.01377597
• 摩尔折射率: 90.4918 cm^3
• 极化性: 36.35447 Å^3
• 极化表面积: 76.15 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: 1.5
• LOG S: -3.15
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 2