8-[4-(4-methylphenyl)benzoyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 779293
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: C12N(C(=O)CNC1=O)CCN(C2)C(=O)c1ccc(c2ccc(cc2)C)cc1
• Canonical SMILES: O=C1NCC(=O)N2C1CN(CC2)C(=O)c1ccc(cc1)c1ccc(cc1)C
• InChI: InChI=1S/C21H21N3O3/c1-14-2-4-15(5-3-14)16-6-8-17(9-7-16)21(27)23-10-11-24-18(13-23)20(26)22-12-19(24)25/h2-9,18H,10-13H2,1H3,(H,22,26)
• InChIKey: YSHSJCKOPXFSSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(4-methylphenyl)benzoyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-[4-(4-methylphenyl)benzoyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-[(4'-methylbiphenyl-4-yl)carbonyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 11.262975
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3139002
• LogD (pH = 7.4): 1.3138483
• Log P: 1.313901
• 摩尔折射率: 101.4182 cm^3
• 极化性: 39.714108 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 2.33
• LOG S: -3.84
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2