8-[(3-hydroxy-6-methylpyridin-2-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 832164
• 分子式: C14H18N4O3
• 平均质量: 290.31772
• 单一同位素质量: 290.13789046
• SMILES: N12C(C(=O)NCC1=O)CN(Cc1nc(ccc1O)C)CC2
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)Cc1nc(C)ccc1O
• InChI: InChI=1S/C14H18N4O3/c1-9-2-3-12(19)10(16-9)7-17-4-5-18-11(8-17)14(21)15-6-13(18)20/h2-3,11,19H,4-8H2,1H3,(H,15,21)
• InChIKey: JPMXMJYSLIFANN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-hydroxy-6-methylpyridin-2-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-[(3-hydroxy-6-methylpyridin-2-yl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-[(3-hydroxy-6-methylpyridin-2-yl)methyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 8.346329
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4053826
• LogD (pH = 7.4): -1.5925756
• Log P: -1.5117371
• 摩尔折射率: 74.805 cm^3
• 极化性: 29.076462 Å^3
• 极化表面积: 85.77 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: 0.29
• LOG S: -2.88
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 2