N-(4-methoxy-2-methylphenyl)-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide

• ChemBase编号: 862420
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: C12N(C(=O)CNC1=O)CCN(C(=O)Nc1c(cc(cc1)OC)C)C2
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)N1CCN2C(C1)C(=O)NCC2=O
• InChI: InChI=1S/C16H20N4O4/c1-10-7-11(24-2)3-4-12(10)18-16(23)19-5-6-20-13(9-19)15(22)17-8-14(20)21/h3-4,7,13H,5-6,8-9H2,1-2H3,(H,17,22)(H,18,23)
• InChIKey: HIGUCEJZTOVEAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-2-methylphenyl)-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• IUPAC传统名: N-(4-methoxy-2-methylphenyl)-6,9-dioxo-hexahydropyrazino[1,2-a]piperazine-2-carboxamide
• 别名: N-(4-methoxy-2-methylphenyl)-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.144134
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.437472
• LogD (pH = 7.4): -0.43754047
• Log P: -0.43747112
• 摩尔折射率: 87.2065 cm^3
• 极化性: 32.72889 Å^3
• 极化表面积: 90.98 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: 2
• Log P: 0.01
• LOG S: -2.95
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 2