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

• ChemBase编号: 768912
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c12c(=O)n(c(nc1CN(C(=O)C1CN(C(=O)C1)C(C)(C)C)C2)C)C
• Canonical SMILES: O=C(N1Cc2c(C1)c(=O)n(c(n2)C)C)C1CC(=O)N(C1)C(C)(C)C
• InChI: InChI=1S/C17H24N4O3/c1-10-18-13-9-20(8-12(13)16(24)19(10)5)15(23)11-6-14(22)21(7-11)17(2,3)4/h11H,6-9H2,1-5H3
• InChIKey: KGHCFIAOSOJSHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-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-tert-butyl-4-{2,3-dimethyl-4-oxo-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}pyrrolidin-2-one
• 别名: 6-[(1-tert-butyl-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): -1.2612282
• LogD (pH = 7.4): -1.2612238
• Log P: -1.2612238
• 摩尔折射率: 89.8801 cm^3
• 极化性: 34.018707 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: 0.2
• LOG S: -3.1
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 2