1-(2-{8-methyl-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}-2-oxoethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 337576
• 分子式: C14H17N5O5
• 平均质量: 335.31528
• 单一同位素质量: 335.12296867
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C(=O)Cn1[nH]c(=O)ccc1=O)C2
• Canonical SMILES: O=C(N1CCN2C(C1)C(=O)N(CC2=O)C)Cn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C14H17N5O5/c1-16-7-13(23)18-5-4-17(6-9(18)14(16)24)12(22)8-19-11(21)3-2-10(20)15-19/h2-3,9H,4-8H2,1H3,(H,15,20)
• InChIKey: HALNIUWWIKCLGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{8-methyl-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}-2-oxoethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 1-(2-{8-methyl-6,9-dioxo-tetrahydro-1H-pyrazino[1,2-a]piperazin-2-yl}-2-oxoethyl)-2H-pyridazine-3,6-dione
• 别名: 8-[(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)acetyl]-2-methyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 10.307729
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7662055
• LogD (pH = 7.4): -3.7666752
• Log P: -3.7661996
• 摩尔折射率: 80.456 cm^3
• 极化性: 30.397982 Å^3
• 极化表面积: 110.34 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: -0.33
• LOG S: -2.67
• 极化表面积: 115.79 Å^2
• 可自由旋转的化学键: 2