2-methyl-8-(quinoxaline-5-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 474817
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C(=O)c1c3nccnc3ccc1)C2
• Canonical SMILES: O=C1CN(C)C(=O)C2N1CCN(C2)C(=O)c1cccc2c1nccn2
• InChI: InChI=1S/C17H17N5O3/c1-20-10-14(23)22-8-7-21(9-13(22)17(20)25)16(24)11-3-2-4-12-15(11)19-6-5-18-12/h2-6,13H,7-10H2,1H3
• InChIKey: FJLRSXAPVSFQMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-(quinoxaline-5-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 2-methyl-8-(quinoxaline-5-carbonyl)-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: 2-methyl-8-(quinoxalin-5-ylcarbonyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 17.393288
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2972407
• LogD (pH = 7.4): -1.2972372
• Log P: -1.2972372
• 摩尔折射率: 87.5299 cm^3
• 极化性: 34.616695 Å^3
• 极化表面积: 86.71 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: 5
• 质子供体: 0
• Log P: 0.12
• LOG S: -3.09
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 1