(9aR)-2-methyl-8-(4-phenylbenzoyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 593497
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: [C@H]12N(C(=O)CN(C1=O)C)CCN(C2)C(=O)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C1CN(C)C(=O)[C@@H]2N1CCN(C2)C(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C21H21N3O3/c1-22-14-19(25)24-12-11-23(13-18(24)21(22)27)20(26)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-10,18H,11-14H2,1H3/t18-/m1/s1
• InChIKey: WBWXHBZBYRSMIB-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (9aR)-2-methyl-8-(4-phenylbenzoyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (9aR)-2-methyl-8-(4-phenylbenzoyl)-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: (9aR)-8-(4-biphenylylcarbonyl)-2-methyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 17.39333
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0241556
• LogD (pH = 7.4): 1.0241556
• Log P: 1.0241556
• 摩尔折射率: 101.2737 cm^3
• 极化性: 39.792744 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 2.57
• LOG S: -1.24
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2