8-[1-(methoxymethyl)cyclobutanecarbonyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 847097
• 分子式: C15H23N3O4
• 平均质量: 309.36082
• 单一同位素质量: 309.16885623
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C(=O)C1(COC)CCC1)C2
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCN2C(C1)C(=O)N(CC2=O)C
• InChI: InChI=1S/C15H23N3O4/c1-16-9-12(19)18-7-6-17(8-11(18)13(16)20)14(21)15(10-22-2)4-3-5-15/h11H,3-10H2,1-2H3
• InChIKey: GFSOKAFQRJDMGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[1-(methoxymethyl)cyclobutanecarbonyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-[1-(methoxymethyl)cyclobutanecarbonyl]-2-methyl-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-{[1-(methoxymethyl)cyclobutyl]carbonyl}-2-methyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 17.404327
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3345098
• LogD (pH = 7.4): -1.3345096
• Log P: -1.3345096
• 摩尔折射率: 78.4941 cm^3
• 极化性: 30.593721 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: 0.38
• LOG S: -1.78
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3