8-(1H-1,2,3-benzotriazole-5-carbonyl)-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 642887
• 分子式: C15H16N6O3
• 平均质量: 328.32594
• 单一同位素质量: 328.1283884
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C(=O)c1cc3nn[nH]c3cc1)C2
• Canonical SMILES: O=C1CN(C)C(=O)C2N1CCN(C2)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C15H16N6O3/c1-19-8-13(22)21-5-4-20(7-12(21)15(19)24)14(23)9-2-3-10-11(6-9)17-18-16-10/h2-3,6,12H,4-5,7-8H2,1H3,(H,16,17,18)
• InChIKey: TZEVSUXCDGBBPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.205789
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2958678
• LogD (pH = 7.4): -1.3564807
• Log P: -1.2950333
• 摩尔折射率: 84.1376 cm^3
• 极化性: 32.36903 Å^3
• 极化表面积: 102.5 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: 1
• Log P: 0.12
• LOG S: -3.0
• 极化表面积: 102.5 Å^2
• 可自由旋转的化学键: 1