(7S,9aR)-7-methyl-6,9-dioxo-N-phenyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide

• ChemBase编号: 516554
• 分子式: C15H18N4O3
• 平均质量: 302.32842
• 单一同位素质量: 302.13789046
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)C)CN(C(=O)Nc1ccccc1)CC2
• Canonical SMILES: O=C1N[C@@H](C)C(=O)N2[C@@H]1CN(CC2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C15H18N4O3/c1-10-14(21)19-8-7-18(9-12(19)13(20)16-10)15(22)17-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3,(H,16,20)(H,17,22)/t10-,12+/m0/s1
• InChIKey: DWAYTEUKZCETKW-CMPLNLGQSA-N

名称和登记号

名称

• IUPAC标准名: (7S,9aR)-7-methyl-6,9-dioxo-N-phenyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• IUPAC传统名: (7S,9aR)-7-methyl-6,9-dioxo-N-phenyl-hexahydropyrazino[1,2-a]piperazine-2-carboxamide
• 别名: (7S,9aR)-7-methyl-6,9-dioxo-N-phenyloctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.073597
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.22445802
• LogD (pH = 7.4): -0.2245386
• Log P: -0.224457
• 摩尔折射率: 80.196 cm^3
• 极化性: 30.255043 Å^3
• 极化表面积: 81.75 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: 2
• Log P: 0.49
• LOG S: -1.01
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 1