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

• ChemBase编号: 582215
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c12nc([nH]c1CCCNC2=O)C1CN(C(=O)C1)C1CCCC1
• Canonical SMILES: O=C1CC(CN1C1CCCC1)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C16H22N4O2/c21-13-8-10(9-20(13)11-4-1-2-5-11)15-18-12-6-3-7-17-16(22)14(12)19-15/h10-11H,1-9H2,(H,17,22)(H,18,19)
• InChIKey: WEFGVBPUHLILLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.03282
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.28580928
• LogD (pH = 7.4): 0.2785457
• Log P: 0.28732437
• 摩尔折射率: 82.0087 cm^3
• 极化性: 31.142683 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: -0.06
• LOG S: -2.67
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 2