(7S,8aS)-7-({trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase编号: 834258
• 分子式: C15H19N7O2
• 平均质量: 329.35706
• 单一同位素质量: 329.16002288
• SMILES: c12c(c(nc(n2)C)N[C@H]2C[C@@H]3N(C(=O)CNC3=O)C2)c(nn1C)C
• Canonical SMILES: Cc1nc(N[C@H]2C[C@@H]3N(C2)C(=O)CNC3=O)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C15H19N7O2/c1-7-12-13(17-8(2)18-14(12)21(3)20-7)19-9-4-10-15(24)16-5-11(23)22(10)6-9/h9-10H,4-6H2,1-3H3,(H,16,24)(H,17,18,19)/t9-,10-/m0/s1
• InChIKey: NODJHEBDJXEUAG-UWVGGRQHSA-N

名称和登记号

名称

• IUPAC标准名: (7S,8aS)-7-({trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (7S,8aS)-7-({trimethylpyrazolo[3,4-d]pyrimidin-4-yl}amino)-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• 别名: (7S,8aS)-7-[(1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 10.973605
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1372116
• LogD (pH = 7.4): -1.1370263
• Log P: -1.1369166
• 摩尔折射率: 98.4758 cm^3
• 极化性: 32.54937 Å^3
• 极化表面积: 105.04 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: 5
• 质子供体: 2
• Log P: -2.62
• LOG S: -0.67
• 极化表面积: 105.04 Å^2
• 可自由旋转的化学键: 2