(1S,5R)-6-benzyl-3-[(2,3-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 654563
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: N1([C@H]2CN(Cc3c(c(OC)ccc3)OC)C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: COc1cccc(c1OC)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C23H30N2O2/c1-26-22-10-6-9-20(23(22)27-2)16-24-13-19-11-12-21(17-24)25(15-19)14-18-7-4-3-5-8-18/h3-10,19,21H,11-17H2,1-2H3/t19-,21+/m0/s1
• InChIKey: LEGVZPAGJKCEQR-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[(2,3-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-benzyl-3-[(2,3-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-benzyl-3-(2,3-dimethoxybenzyl)-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): 0.2255719
• LogD (pH = 7.4): 2.3438418
• Log P: 3.740979
• 摩尔折射率: 110.0112 cm^3
• 极化性: 43.15184 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.31
• LOG S: -3.69
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6