2-methyl-8-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 613976
• 分子式: C13H17N5O4
• 平均质量: 307.30518
• 单一同位素质量: 307.12805405
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C(=O)Cc1nonc1C)C2
• Canonical SMILES: O=C(N1CCN2C(C1)C(=O)N(CC2=O)C)Cc1nonc1C
• InChI: InChI=1S/C13H17N5O4/c1-8-9(15-22-14-8)5-11(19)17-3-4-18-10(6-17)13(21)16(2)7-12(18)20/h10H,3-7H2,1-2H3
• InChIKey: ZLMQKCCZSOBGRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.404657
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.5368385
• LogD (pH = 7.4): -2.5368385
• Log P: -2.5368385
• 摩尔折射率: 74.779 cm^3
• 极化性: 28.026058 Å^3
• 极化表面积: 99.85 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: 0.42
• LOG S: -1.8
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 2