N-(3,5-dimethylphenyl)-2-{8-methyl-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}-2-oxoacetamide

• ChemBase编号: 733797
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C(=O)C(=O)Nc1cc(cc(c1)C)C)C2
• Canonical SMILES: Cc1cc(cc(c1)C)NC(=O)C(=O)N1CCN2C(C1)C(=O)N(CC2=O)C
• InChI: InChI=1S/C18H22N4O4/c1-11-6-12(2)8-13(7-11)19-16(24)18(26)21-4-5-22-14(9-21)17(25)20(3)10-15(22)23/h6-8,14H,4-5,9-10H2,1-3H3,(H,19,24)
• InChIKey: PJANWSFRZTVJAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethylphenyl)-2-{8-methyl-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}-2-oxoacetamide
• IUPAC传统名: N-(3,5-dimethylphenyl)-2-{8-methyl-6,9-dioxo-tetrahydro-1H-pyrazino[1,2-a]piperazin-2-yl}-2-oxoacetamide
• 别名: N-(3,5-dimethylphenyl)-2-(8-methyl-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 11.269897
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.056506023
• LogD (pH = 7.4): -0.056560997
• Log P: -0.056505322
• 摩尔折射率: 95.6216 cm^3
• 极化性: 35.71993 Å^3
• 极化表面积: 90.03 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: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.36
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 2