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

• ChemBase编号: 317054
• 分子式: C15H18N4O4
• 平均质量: 318.32782
• 单一同位素质量: 318.13280508
• 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/C15H18N4O4/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/h1-5,11-12,20H,6-9H2,(H,16,23)(H,17,21)/t11-,12-/m1/s1
• InChIKey: ZPVXNTFWGSJYFQ-VXGBXAGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.632646
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2713698
• LogD (pH = 7.4): -1.2715921
• Log P: -1.271367
• 摩尔折射率: 81.7397 cm^3
• 极化性: 30.922241 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: -0.46
• LOG S: -0.7
• 极化表面积: 101.98 Å^2
• 可自由旋转的化学键: 2