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

• ChemBase编号: 831353
• 分子式: C22H28N2O
• 平均质量: 336.47052
• 单一同位素质量: 336.22016353
• SMILES: N1([C@H]2CN(Cc3c(OC)cccc3)C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: COc1ccccc1CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C22H28N2O/c1-25-22-10-6-5-9-20(22)16-23-13-19-11-12-21(17-23)24(15-19)14-18-7-3-2-4-8-18/h2-10,19,21H,11-17H2,1H3/t19-,21+/m0/s1
• InChIKey: QQQAYODXQGZRSF-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[(2-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-benzyl-3-[(2-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-benzyl-3-(2-methoxybenzyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6209612
• LogD (pH = 7.4): 2.2201726
• Log P: 3.8986502
• 摩尔折射率: 103.548 cm^3
• 极化性: 40.662582 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.48
• LOG S: -3.62
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5