(1R,5R)-3-benzoyl-6-[(2-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 577297
• 分子式: C22H26N2O
• 平均质量: 334.45464
• 单一同位素质量: 334.20451346
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(Cc3c(C)cccc3)C[C@H](C1)CC2
• Canonical SMILES: Cc1ccccc1CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C22H26N2O/c1-17-7-5-6-10-20(17)15-23-13-18-11-12-21(23)16-24(14-18)22(25)19-8-3-2-4-9-19/h2-10,18,21H,11-16H2,1H3/t18-,21-/m1/s1
• InChIKey: JQVNWDCFYBBCNJ-WIYYLYMNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-benzoyl-6-[(2-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-benzoyl-6-[(2-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-benzoyl-6-(2-methylbenzyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.93133765
• LogD (pH = 7.4): 2.6486742
• Log P: 3.9263384
• 摩尔折射率: 102.4551 cm^3
• 极化性: 39.346523 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.28
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3