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

• ChemBase编号: 652323
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(C(=O)Cc3c(ccc(c3)C)C)C[C@H](C1)CC2
• Canonical SMILES: Cc1ccc(c(c1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1)C
• InChI: InChI=1S/C24H28N2O2/c1-17-8-9-18(2)21(12-17)13-23(27)26-15-19-10-11-22(26)16-25(14-19)24(28)20-6-4-3-5-7-20/h3-9,12,19,22H,10-11,13-16H2,1-2H3/t19-,22+/m0/s1
• InChIKey: YKWSXWDPUBPHDT-SIKLNZKXSA-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-(2,5-dimethylphenyl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2,5-dimethylphenyl)ethanone
• 别名: (1S*,5R*)-3-benzoyl-6-[(2,5-dimethylphenyl)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): 3.7765205
• LogD (pH = 7.4): 3.776521
• Log P: 3.776521
• 摩尔折射率: 111.8768 cm^3
• 极化性: 42.609245 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: 3.17
• LOG S: -4.65
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3