1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-methylphenyl)ethan-1-one

• ChemBase编号: 314024
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(C(=O)Cc3c(C)cccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1)Cc1ccccc1C
• InChI: InChI=1S/C23H26N2O2/c1-17-7-5-6-10-20(17)13-22(26)25-15-18-11-12-21(25)16-24(14-18)23(27)19-8-3-2-4-9-19/h2-10,18,21H,11-16H2,1H3/t18-,21+/m0/s1
• InChIKey: JNPMLQGVLOBUMJ-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-methylphenyl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-methylphenyl)ethanone
• 别名: (1S*,5R*)-3-benzoyl-6-[(2-methylphenyl)acetyl]-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): 3.2630992
• LogD (pH = 7.4): 3.2630994
• Log P: 3.2630994
• 摩尔折射率: 106.8356 cm^3
• 极化性: 40.844383 Å^3
• 极化表面积: 40.62 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: 2.71
• LOG S: -4.16
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3