N-ethyl-8-methyl-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide

• ChemBase编号: 576455
• 分子式: C11H18N4O3
• 平均质量: 254.28562
• 单一同位素质量: 254.13789046
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C2)C(=O)NCC
• Canonical SMILES: CCNC(=O)N1CCN2C(C1)C(=O)N(CC2=O)C
• InChI: InChI=1S/C11H18N4O3/c1-3-12-11(18)14-4-5-15-8(6-14)10(17)13(2)7-9(15)16/h8H,3-7H2,1-2H3,(H,12,18)
• InChIKey: CYBGUHVLFKZFJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.150616
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2303057
• LogD (pH = 7.4): -2.2303057
• Log P: -2.2303057
• 摩尔折射率: 63.789 cm^3
• 极化性: 24.422407 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: 3
• 质子供体: 1
• Log P: -0.04
• LOG S: -2.33
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 1