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

• ChemBase编号: 764894
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)Cc2c(ccc(c2)OC)OC)[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: COc1ccc(cc1CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C)OC
• InChI: InChI=1S/C19H26N2O4/c1-13(22)20-10-14-4-5-16(12-20)21(11-14)19(23)9-15-8-17(24-2)6-7-18(15)25-3/h6-8,14,16H,4-5,9-12H2,1-3H3/t14-,16+/m0/s1
• InChIKey: ZHAQJIWQQUCSCX-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2,5-dimethoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2,5-dimethoxyphenyl)ethanone
• 别名: (1S*,5R*)-3-acetyl-6-[(2,5-dimethoxyphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5801609
• LogD (pH = 7.4): 0.58016115
• Log P: 0.58016115
• 摩尔折射率: 94.0503 cm^3
• 极化性: 36.597862 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.42
• LOG S: -2.94
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4