8-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 355778
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C2)C(=O)c1ccc(C#CC(O)(C)C)cc1
• Canonical SMILES: O=C1CN(C)C(=O)C2N1CCN(C2)C(=O)c1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C20H23N3O4/c1-20(2,27)9-8-14-4-6-15(7-5-14)18(25)22-10-11-23-16(12-22)19(26)21(3)13-17(23)24/h4-7,16,27H,10-13H2,1-3H3
• InChIKey: MISQBNRFZGXYJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-2-methyl-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-2-methyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 13.709531
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.21942389
• LogD (pH = 7.4): -0.219424
• Log P: -0.21942379
• 摩尔折射率: 97.6423 cm^3
• 极化性: 37.622734 Å^3
• 极化表面积: 81.16 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: 4
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.38
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 3