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

• ChemBase编号: 774517
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C23H30N2O2/c1-26-22-11-9-19(12-23(22)27-2)15-25-16-20-8-10-21(25)17-24(14-20)13-18-6-4-3-5-7-18/h3-7,9,11-12,20-21H,8,10,13-17H2,1-2H3/t20-,21+/m0/s1
• InChIKey: JKPUDILQBDJEGB-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-benzyl-6-[(3,4-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-benzyl-6-[(3,4-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-benzyl-6-(3,4-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): 0.6280237
• LogD (pH = 7.4): 2.670668
• Log P: 3.740979
• 摩尔折射率: 110.0112 cm^3
• 极化性: 43.151596 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