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

• ChemBase编号: 446893
• 分子式: C19H32N4O3
• 平均质量: 364.48238
• 单一同位素质量: 364.2474409
• SMILES: [C@H]12N(C(=O)[C@@H](N(C1=O)C)CC(C)C)CCN(C(=O)NC1CCCCC1)C2
• Canonical SMILES: CC(C[C@@H]1N(C)C(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)NC1CCCCC1)C
• InChI: InChI=1S/C19H32N4O3/c1-13(2)11-15-18(25)23-10-9-22(12-16(23)17(24)21(15)3)19(26)20-14-7-5-4-6-8-14/h13-16H,4-12H2,1-3H3,(H,20,26)/t15-,16+/m0/s1
• InChIKey: XTRYUIQSDYUURZ-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.041786
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0350311
• LogD (pH = 7.4): 1.0350313
• Log P: 1.0350313
• 摩尔折射率: 98.2221 cm^3
• 极化性: 38.33984 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.52
• LOG S: -2.86
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 2