1-(1-oxo-1-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}propan-2-yl)pyrrolidin-2-one

• ChemBase编号: 638415
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: N1(C(=O)C(N2C(=O)CCC2)C)Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: O=C(C(N1CCCC1=O)C)N1Cc2c(C1)nc(nc2)c1ccccc1
• InChI: InChI=1S/C19H20N4O2/c1-13(23-9-5-8-17(23)24)19(25)22-11-15-10-20-18(21-16(15)12-22)14-6-3-2-4-7-14/h2-4,6-7,10,13H,5,8-9,11-12H2,1H3
• InChIKey: YFOZMOHAFKIWHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-oxo-1-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}propan-2-yl)pyrrolidin-2-one
• IUPAC传统名: 1-(1-oxo-1-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}propan-2-yl)pyrrolidin-2-one
• 别名: 1-[1-methyl-2-oxo-2-(2-phenyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)ethyl]pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4687874
• LogD (pH = 7.4): 1.4688047
• Log P: 1.468805
• 摩尔折射率: 104.0691 cm^3
• 极化性: 36.340366 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.67
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3