1-cyclopentyl-4-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}pyrrolidin-2-one

• ChemBase编号: 662832
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c12c(=O)n(c(nc1CN(C(=O)C1CN(C(=O)C1)C1CCCC1)C2)C)C
• Canonical SMILES: O=C(N1Cc2c(C1)c(=O)n(c(n2)C)C)C1CN(C(=O)C1)C1CCCC1
• InChI: InChI=1S/C18H24N4O3/c1-11-19-15-10-21(9-14(15)18(25)20(11)2)17(24)12-7-16(23)22(8-12)13-5-3-4-6-13/h12-13H,3-10H2,1-2H3
• InChIKey: OZCOTIZPWLKVAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}pyrrolidin-2-one
• IUPAC传统名: 1-cyclopentyl-4-{2,3-dimethyl-4-oxo-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}pyrrolidin-2-one
• 别名: 6-[(1-cyclopentyl-5-oxo-3-pyrrolidinyl)carbonyl]-2,3-dimethyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.96048427
• LogD (pH = 7.4): -0.9604816
• Log P: -0.9604815
• 摩尔折射率: 92.4877 cm^3
• 极化性: 35.1348 Å^3
• 极化表面积: 73.29 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: 4
• 质子供体: 0
• Log P: 0.46
• LOG S: -2.1
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 2