(7S,9aR)-N-benzyl-8-methyl-7-(2-methylpropyl)-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide

• ChemBase编号: 386054
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: [C@H]12N(C(=O)[C@@H](N(C1=O)C)CC(C)C)CCN(C(=O)NCc1ccccc1)C2
• Canonical SMILES: CC(C[C@@H]1N(C)C(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)NCc1ccccc1)C
• InChI: InChI=1S/C20H28N4O3/c1-14(2)11-16-19(26)24-10-9-23(13-17(24)18(25)22(16)3)20(27)21-12-15-7-5-4-6-8-15/h4-8,14,16-17H,9-13H2,1-3H3,(H,21,27)/t16-,17+/m0/s1
• InChIKey: BHVGVUCMSFNYJA-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (7S,9aR)-N-benzyl-8-methyl-7-(2-methylpropyl)-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• IUPAC传统名: (7S,9aR)-N-benzyl-8-methyl-7-(2-methylpropyl)-6,9-dioxo-tetrahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• 别名: (7S,9aR)-N-benzyl-7-isobutyl-8-methyl-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.91557
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.96023387
• LogD (pH = 7.4): 0.96023387
• Log P: 0.9602339
• 摩尔折射率: 101.8205 cm^3
• 极化性: 39.433006 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -2.49
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 3