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

• ChemBase编号: 475524
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: N1([C@H]2CN(Cc3cc(cc(c3)OC)OC)C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: COc1cc(CN2C[C@@H]3CC[C@H](C2)N(C3)Cc2ccccc2)cc(c1)OC
• InChI: InChI=1S/C23H30N2O2/c1-26-22-10-20(11-23(12-22)27-2)14-24-13-19-8-9-21(17-24)25(16-19)15-18-6-4-3-5-7-18/h3-7,10-12,19,21H,8-9,13-17H2,1-2H3/t19-,21+/m0/s1
• InChIKey: OGGZORMSQHHCPQ-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[(3,5-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-benzyl-3-[(3,5-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-benzyl-3-(3,5-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): 0.6736686
• LogD (pH = 7.4): 2.7520669
• Log P: 3.740979
• 摩尔折射率: 110.0112 cm^3
• 极化性: 43.15007 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: 3.28
• LOG S: -3.67
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6