(1R,5R)-3-methanesulfonyl-6-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 347373
• 分子式: C17H24N2O5S
• 平均质量: 368.44786
• 单一同位素质量: 368.14059288
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3cc4c(c(c3)OC)OCO4)C[C@H](C1)CC2)C
• Canonical SMILES: COc1cc(CN2C[C@H]3CC[C@@H]2CN(C3)S(=O)(=O)C)cc2c1OCO2
• InChI: InChI=1S/C17H24N2O5S/c1-22-15-5-13(6-16-17(15)24-11-23-16)8-18-7-12-3-4-14(18)10-19(9-12)25(2,20)21/h5-6,12,14H,3-4,7-11H2,1-2H3/t12-,14-/m1/s1
• InChIKey: YVYRVKOIWPVBHS-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-methanesulfonyl-6-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-methanesulfonyl-6-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.9698185
• LogD (pH = 7.4): 0.37970707
• Log P: 0.5193437
• 摩尔折射率: 92.5745 cm^3
• 极化性: 37.323124 Å^3
• 极化表面积: 68.31 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: 2.04
• LOG S: -2.62
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 3