5-acetyl-N-{1-azabicyclo[2.2.2]octan-3-yl}-2,4-dimethyl-1H-pyrrole-3-carboxamide

• ChemBase编号: 577000
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)NC1CN2CCC1CC2
• Canonical SMILES: O=C(c1c(C)[nH]c(c1C)C(=O)C)NC1CN2CCC1CC2
• InChI: InChI=1S/C16H23N3O2/c1-9-14(10(2)17-15(9)11(3)20)16(21)18-13-8-19-6-4-12(13)5-7-19/h12-13,17H,4-8H2,1-3H3,(H,18,21)
• InChIKey: NTIUOJMNCOPVGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-{1-azabicyclo[2.2.2]octan-3-yl}-2,4-dimethyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-acetyl-N-{1-azabicyclo[2.2.2]octan-3-yl}-2,4-dimethyl-1H-pyrrole-3-carboxamide
• 别名: 5-acetyl-N-1-azabicyclo[2.2.2]oct-3-yl-2,4-dimethyl-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.509101
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.97266483
• LogD (pH = 7.4): 0.49516878
• Log P: 0.69372666
• 摩尔折射率: 83.2334 cm^3
• 极化性: 31.10907 Å^3
• 极化表面积: 65.2 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: 3
• 质子供体: 2
• Log P: 0.5
• LOG S: -1.74
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 3