1-(2-{7,7-dimethyl-4-oxo-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl}ethyl)pyrrolidin-2-one

• ChemBase编号: 582437
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: c12c([nH]c(n1)CCN1C(=O)CCC1)CC(CNC2=O)(C)C
• Canonical SMILES: O=C1CCCN1CCc1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C15H22N4O2/c1-15(2)8-10-13(14(21)16-9-15)18-11(17-10)5-7-19-6-3-4-12(19)20/h3-9H2,1-2H3,(H,16,21)(H,17,18)
• InChIKey: DWUOIYFQTMPOAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{7,7-dimethyl-4-oxo-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{7,7-dimethyl-4-oxo-1H,5H,6H,8H-imidazo[4,5-c]azepin-2-yl}ethyl)pyrrolidin-2-one
• 别名: 7,7-dimethyl-2-[2-(2-oxopyrrolidin-1-yl)ethyl]-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

Provided by Chembridge

• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2
• Log P: 0.14
• LOG S: -2.74

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.109904
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.010153733
• LogD (pH = 7.4): 0.004567453
• Log P: 0.011940247
• 摩尔折射率: 79.1633 cm^3
• 极化性: 30.026937 Å^3
• 极化表面积: 78.09 Å^2