8-methyl-6,9-dioxo-N-(trimethyl-1H-pyrazol-4-yl)-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide

• ChemBase编号: 387253
• 分子式: C15H22N6O3
• 平均质量: 334.37358
• 单一同位素质量: 334.17533859
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C(=O)Nc1c(n(nc1C)C)C)C2
• Canonical SMILES: CN1CC(=O)N2C(C1=O)CN(CC2)C(=O)Nc1c(C)nn(c1C)C
• InChI: InChI=1S/C15H22N6O3/c1-9-13(10(2)19(4)17-9)16-15(24)20-5-6-21-11(7-20)14(23)18(3)8-12(21)22/h11H,5-8H2,1-4H3,(H,16,24)
• InChIKey: ZXGRHBCQQUKMDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-6,9-dioxo-N-(trimethyl-1H-pyrazol-4-yl)-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• IUPAC传统名: 8-methyl-6,9-dioxo-N-(trimethylpyrazol-4-yl)-tetrahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• 别名: 8-methyl-6,9-dioxo-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)octahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.300005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8114889
• LogD (pH = 7.4): -1.8108149
• Log P: -1.8107536
• 摩尔折射率: 99.2434 cm^3
• 极化性: 32.425495 Å^3
• 极化表面积: 90.78 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.7
• LOG S: -1.5
• 极化表面积: 90.78 Å^2
• 可自由旋转的化学键: 1