(1S,5R)-6-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 609914
• 分子式: C17H25ClN2O2
• 平均质量: 324.8456
• 单一同位素质量: 324.16045573
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C)Cc1cc(c(c(c1)OC)OC)Cl
• Canonical SMILES: COc1c(Cl)cc(cc1OC)CN1C[C@H]2CC[C@@H]1CN(C2)C
• InChI: InChI=1S/C17H25ClN2O2/c1-19-8-12-4-5-14(11-19)20(9-12)10-13-6-15(18)17(22-3)16(7-13)21-2/h6-7,12,14H,4-5,8-11H2,1-3H3/t12-,14+/m0/s1
• InChIKey: BWBIPGLRCOLFIT-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(3-chloro-4,5-dimethoxybenzyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0994507
• LogD (pH = 7.4): 0.43570495
• Log P: 2.6205504
• 摩尔折射率: 90.2034 cm^3
• 极化性: 35.418236 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.6
• LOG S: -2.78
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 4