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

• ChemBase编号: 598427
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)C1CN(C(=O)C1)C1CC1
• Canonical SMILES: O=C1CC(CN1C1CC1)c1[nH]c2c(n1)C(=O)NCC(C2)(C)C
• InChI: InChI=1S/C16H22N4O2/c1-16(2)6-11-13(15(22)17-8-16)19-14(18-11)9-5-12(21)20(7-9)10-3-4-10/h9-10H,3-8H2,1-2H3,(H,17,22)(H,18,19)
• InChIKey: ASRKBWDRBMTWEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-4-{7,7-dimethyl-4-oxo-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl}pyrrolidin-2-one
• IUPAC传统名: 1-cyclopropyl-4-{7,7-dimethyl-4-oxo-1H,5H,6H,8H-imidazo[4,5-c]azepin-2-yl}pyrrolidin-2-one
• 别名: 2-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-7,7-dimethyl-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.020865
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.1396578
• LogD (pH = 7.4): 0.13214096
• Log P: 0.14116071
• 摩尔折射率: 81.6764 cm^3
• 极化性: 31.142632 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.47
• LOG S: -2.31
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 2