(1R,5S)-6-({2-[(2-methylphenyl)methoxy]phenyl}methyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 387272
• 分子式: C22H28N2O
• 平均质量: 336.47052
• 单一同位素质量: 336.22016353
• SMILES: N1(Cc2c(OCc3c(C)cccc3)cccc2)C[C@@H]2CC[C@H]1CNC2
• Canonical SMILES: Cc1ccccc1COc1ccccc1CN1C[C@H]2CNC[C@@H]1CC2
• InChI: InChI=1S/C22H28N2O/c1-17-6-2-3-8-20(17)16-25-22-9-5-4-7-19(22)15-24-14-18-10-11-21(24)13-23-12-18/h2-9,18,21,23H,10-16H2,1H3/t18-,21+/m1/s1
• InChIKey: MJGYLAUARMNQGG-NQIIRXRSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-({2-[(2-methylphenyl)methoxy]phenyl}methyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5S)-6-({2-[(2-methylphenyl)methoxy]phenyl}methyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5S*)-6-{2-[(2-methylbenzyl)oxy]benzyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5572232
• LogD (pH = 7.4): 1.2452772
• Log P: 4.0290236
• 摩尔折射率: 103.2945 cm^3
• 极化性: 40.58013 Å^3
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.14
• LOG S: -4.18
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 5