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

• ChemBase编号: 745680
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: N1(Cc2cc3c(c(c2)OC)OCO3)C[C@@H]2CN[C@H](C1)CC2
• Canonical SMILES: COc1cc(CN2C[C@@H]3CC[C@H](C2)CN3)cc2c1OCO2
• InChI: InChI=1S/C16H22N2O3/c1-19-14-4-12(5-15-16(14)21-10-20-15)8-18-7-11-2-3-13(9-18)17-6-11/h4-5,11,13,17H,2-3,6-10H2,1H3/t11-,13-/m0/s1
• InChIKey: NMTHOPNJGMQKHX-AAEUAGOBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.080343
• LogD (pH = 7.4): -1.0804172
• Log P: 1.4143625
• 摩尔折射率: 79.4076 cm^3
• 极化性: 31.636562 Å^3
• 极化表面积: 42.96 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: 5
• 质子供体: 1
• Log P: 2.14
• LOG S: -2.14
• 极化表面积: 42.96 Å^2
• 可自由旋转的化学键: 3