2-(2-acetyl-4,5-dimethoxyphenyl)-N-{1-azabicyclo[2.2.2]octan-3-yl}acetamide

• ChemBase编号: 776005
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: c1(c(cc(c(c1)OC)OC)C(=O)C)CC(=O)NC1CN2CCC1CC2
• Canonical SMILES: COc1cc(CC(=O)NC2CN3CCC2CC3)c(cc1OC)C(=O)C
• InChI: InChI=1S/C19H26N2O4/c1-12(22)15-10-18(25-3)17(24-2)8-14(15)9-19(23)20-16-11-21-6-4-13(16)5-7-21/h8,10,13,16H,4-7,9,11H2,1-3H3,(H,20,23)
• InChIKey: HTLVRGKSIKIJGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-acetyl-4,5-dimethoxyphenyl)-N-{1-azabicyclo[2.2.2]octan-3-yl}acetamide
• IUPAC传统名: 2-(2-acetyl-4,5-dimethoxyphenyl)-N-{1-azabicyclo[2.2.2]octan-3-yl}acetamide
• 别名: 2-(2-acetyl-4,5-dimethoxyphenyl)-N-1-azabicyclo[2.2.2]oct-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.05458
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2045264
• LogD (pH = 7.4): 0.36724132
• Log P: 0.64568156
• 摩尔折射率: 95.384 cm^3
• 极化性: 36.961014 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.83
• LOG S: -1.5
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4