N-(3-cyano-4-ethoxyphenyl)-8-methyl-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide

• ChemBase编号: 761774
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C(=O)Nc1cc(C#N)c(cc1)OCC)C2
• Canonical SMILES: CCOc1ccc(cc1C#N)NC(=O)N1CCN2C(C1)C(=O)N(CC2=O)C
• InChI: InChI=1S/C18H21N5O4/c1-3-27-15-5-4-13(8-12(15)9-19)20-18(26)22-6-7-23-14(10-22)17(25)21(2)11-16(23)24/h4-5,8,14H,3,6-7,10-11H2,1-2H3,(H,20,26)
• InChIKey: VLGVUYSNRBGVFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyano-4-ethoxyphenyl)-8-methyl-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• IUPAC传统名: N-(3-cyano-4-ethoxyphenyl)-8-methyl-6,9-dioxo-tetrahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• 别名: N-(3-cyano-4-ethoxyphenyl)-8-methyl-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.627821
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.51431227
• LogD (pH = 7.4): -0.5143125
• Log P: -0.51431227
• 摩尔折射率: 97.5322 cm^3
• 极化性: 36.488174 Å^3
• 极化表面积: 105.98 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: 5
• 质子供体: 1
• Log P: -0.23
• LOG S: -3.29
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 3