2-methyl-8-[2-(pyridin-3-yloxy)acetyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 640937
• 分子式: C15H18N4O4
• 平均质量: 318.32782
• 单一同位素质量: 318.13280508
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C2)C(=O)COc1cnccc1
• Canonical SMILES: O=C(N1CCN2C(C1)C(=O)N(CC2=O)C)COc1cccnc1
• InChI: InChI=1S/C15H18N4O4/c1-17-9-13(20)19-6-5-18(8-12(19)15(17)22)14(21)10-23-11-3-2-4-16-7-11/h2-4,7,12H,5-6,8-10H2,1H3
• InChIKey: SEWSEDYABSNUTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.495436
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2436728
• LogD (pH = 7.4): -2.1789212
• Log P: -2.178013
• 摩尔折射率: 79.2722 cm^3
• 极化性: 30.80667 Å^3
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.28
• LOG S: -3.08
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 3