ethyl 4-{6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}piperidine-1-carboxylate

• ChemBase编号: 760498
• 分子式: C15H24N4O4
• 平均质量: 324.37546
• 单一同位素质量: 324.17975527
• SMILES: C12N(C(=O)CNC1=O)CCN(C2)C1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCN2C(C1)C(=O)NCC2=O
• InChI: InChI=1S/C15H24N4O4/c1-2-23-15(22)17-5-3-11(4-6-17)18-7-8-19-12(10-18)14(21)16-9-13(19)20/h11-12H,2-10H2,1H3,(H,16,21)
• InChIKey: NOWGXERYHDJVGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{6,9-dioxo-hexahydropyrazino[1,2-a]piperazin-2-yl}piperidine-1-carboxylate
• 别名: ethyl 4-(6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 11.270068
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5635796
• LogD (pH = 7.4): -1.9841466
• Log P: -1.698015
• 摩尔折射率: 82.3936 cm^3
• 极化性: 32.122738 Å^3
• 极化表面积: 82.19 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: 0.08
• LOG S: -2.94
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3