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

• ChemBase编号: 649157
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)C(C)C)CN(C(=O)Nc1ccccc1)CC2
• Canonical SMILES: O=C1N[C@@H](C(C)C)C(=O)N2[C@@H]1CN(CC2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C17H22N4O3/c1-11(2)14-16(23)21-9-8-20(10-13(21)15(22)19-14)17(24)18-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10H2,1-2H3,(H,18,24)(H,19,22)/t13-,14+/m1/s1
• InChIKey: OUPYFVDRWUZZCY-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.106917
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6630373
• LogD (pH = 7.4): 0.6629627
• Log P: 0.66303825
• 摩尔折射率: 89.1916 cm^3
• 极化性: 33.918816 Å^3
• 极化表面积: 81.75 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: 3
• 质子供体: 2
• Log P: 1.42
• LOG S: -1.45
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 1