N-(3-{8-methyl-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}phenyl)propanamide

• ChemBase编号: 686732
• 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)c1cc(NC(=O)CC)ccc1)C2
• Canonical SMILES: CCC(=O)Nc1cccc(c1)C(=O)N1CCN2C(C1)C(=O)N(CC2=O)C
• InChI: InChI=1S/C18H22N4O4/c1-3-15(23)19-13-6-4-5-12(9-13)17(25)21-7-8-22-14(10-21)18(26)20(2)11-16(22)24/h4-6,9,14H,3,7-8,10-11H2,1-2H3,(H,19,23)
• InChIKey: AAMRVIHNPSZBNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.839222
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6848236
• LogD (pH = 7.4): -0.68482363
• Log P: -0.6848235
• 摩尔折射率: 95.6274 cm^3
• 极化性: 35.658024 Å^3
• 极化表面积: 90.03 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: 4
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.29
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 3