(7R,8aS)-7-({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)-2-methyl-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase编号: 494946
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@@H](Nc1c3c(nc(cc3C)C)ncn1)C2
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2N[C@@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C
• InChI: InChI=1S/C17H20N6O2/c1-9-4-10(2)20-15-14(9)16(19-8-18-15)21-11-5-12-17(25)22(3)7-13(24)23(12)6-11/h4,8,11-12H,5-7H2,1-3H3,(H,18,19,20,21)/t11-,12+/m1/s1
• InChIKey: VEIADKPYHPHHSP-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (7R,8aS)-7-({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)-2-methyl-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (7R,8aS)-7-({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)-2-methyl-tetrahydro-3H-pyrrolo[1,2-a]piperazine-1,4-dione
• 别名: (7R,8aS)-7-[(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)amino]-2-methylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 17.304337
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.54051405
• LogD (pH = 7.4): -0.5302912
• Log P: -0.53015924
• 摩尔折射率: 94.0997 cm^3
• 极化性: 34.877827 Å^3
• 极化表面积: 91.32 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: 1
• Log P: -1.26
• LOG S: -1.92
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 2