5,6-dimethyl-3-{8-methyl-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 560264
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: c1(C(=O)N2CC3C(=O)N(CCN3CC2)C)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: O=C1N(C)CCN2C1CN(CC2)C(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C16H22N4O3/c1-10-8-12(14(21)17-11(10)2)15(22)20-7-6-19-5-4-18(3)16(23)13(19)9-20/h8,13H,4-7,9H2,1-3H3,(H,17,21)
• InChIKey: MCUWFGFZWFOSOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-3-{8-methyl-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 5,6-dimethyl-3-{8-methyl-9-oxo-hexahydropyrazino[1,2-a]piperazine-2-carbonyl}-1H-pyridin-2-one
• 别名: 8-[(5,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-2-methylhexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 11.002589
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4305413
• LogD (pH = 7.4): -1.3060477
• Log P: -1.3041078
• 摩尔折射率: 87.3629 cm^3
• 极化性: 32.72395 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: 0.16
• LOG S: -2.96
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 1