1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(4-methoxyphenyl)ethan-1-one

• ChemBase编号: 651418
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(C(=O)Cc3ccc(cc3)OC)C[C@H](C1)CC2
• Canonical SMILES: COc1ccc(cc1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C23H26N2O3/c1-28-21-11-8-17(9-12-21)13-22(26)25-15-18-7-10-20(25)16-24(14-18)23(27)19-5-3-2-4-6-19/h2-6,8-9,11-12,18,20H,7,10,13-16H2,1H3/t18-,20+/m0/s1
• InChIKey: LOUCCZCDAGKNCL-AZUAARDMSA-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-(4-methoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(4-methoxyphenyl)ethanone
• 别名: (1S*,5R*)-3-benzoyl-6-[(4-methoxyphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 摩尔折射率: 108.2576 cm^3
• 极化性: 41.593655 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5920064
• LogD (pH = 7.4): 2.592007
• Log P: 2.592007

Provided by Chembridge

• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.81