2-methyl-8-[2-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)acetyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 855874
• 分子式: C17H18N6O4
• 平均质量: 370.36262
• 单一同位素质量: 370.13895309
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C(=O)Cn1nnc3c(c1=O)cccc3)C2
• Canonical SMILES: O=C(N1CCN2C(C1)C(=O)N(CC2=O)C)Cn1nnc2c(c1=O)cccc2
• InChI: InChI=1S/C17H18N6O4/c1-20-9-15(25)22-7-6-21(8-13(22)17(20)27)14(24)10-23-16(26)11-4-2-3-5-12(11)18-19-23/h2-5,13H,6-10H2,1H3
• InChIKey: ZBFMXDWKABMJKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.513715
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7632548
• LogD (pH = 7.4): -0.7632548
• Log P: -0.7632548
• 摩尔折射率: 96.9857 cm^3
• 极化性: 34.863476 Å^3
• 极化表面积: 105.96 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: 6
• 质子供体: 0
• Log P: 0.61
• LOG S: -2.42
• 极化表面积: 108.71 Å^2
• 可自由旋转的化学键: 2