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

• ChemBase编号: 437800
• 分子式: C15H24N4O4
• 平均质量: 324.37546
• 单一同位素质量: 324.17975527
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CO)CN(C(=O)NC1CCCCC1)CC2
• Canonical SMILES: OC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)NC1CCCCC1
• InChI: InChI=1S/C15H24N4O4/c20-9-11-14(22)19-7-6-18(8-12(19)13(21)17-11)15(23)16-10-4-2-1-3-5-10/h10-12,20H,1-9H2,(H,16,23)(H,17,21)/t11-,12+/m0/s1
• InChIKey: AKNBHVBHNRONMM-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.803968
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.489667
• LogD (pH = 7.4): -1.4898167
• Log P: -1.4896649
• 摩尔折射率: 81.1955 cm^3
• 极化性: 31.685974 Å^3
• 极化表面积: 101.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.52
• LOG S: -0.88
• 极化表面积: 101.98 Å^2
• 可自由旋转的化学键: 2