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

• ChemBase编号: 692735
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)c1c(CN2C(=O)CCC2)cccc1
• Canonical SMILES: O=C1CCCN1Cc1ccccc1c1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C20H24N4O2/c1-20(2)10-15-17(19(26)21-12-20)23-18(22-15)14-7-4-3-6-13(14)11-24-9-5-8-16(24)25/h3-4,6-7H,5,8-12H2,1-2H3,(H,21,26)(H,22,23)
• InChIKey: ZNVYNLSDHQFPPX-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}phenyl)methyl]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}phenyl)methyl]pyrrolidin-2-one
• 别名: 7,7-dimethyl-2-{2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 8.815329
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.725411
• LogD (pH = 7.4): 1.7121829
• Log P: 1.7265313
• 摩尔折射率: 110.2385 cm^3
• 极化性: 38.41076 Å^3
• 极化表面积: 78.09 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: 1.5
• LOG S: -3.06
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3