2-methyl-8-[(4-methyl-2-oxo-2H-chromen-7-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 463985
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C2)Cc1cc2oc(=O)cc(c2cc1)C
• Canonical SMILES: O=C1CN(C)C(=O)C2N1CCN(C2)Cc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C19H21N3O4/c1-12-7-18(24)26-16-8-13(3-4-14(12)16)9-21-5-6-22-15(10-21)19(25)20(2)11-17(22)23/h3-4,7-8,15H,5-6,9-11H2,1-2H3
• InChIKey: PHFRIZSXERWRFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[(4-methyl-2-oxo-2H-chromen-7-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 2-methyl-8-[(4-methyl-2-oxochromen-7-yl)methyl]-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• 别名: 2-methyl-8-[(4-methyl-2-oxo-2H-chromen-7-yl)methyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 17.661762
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.053112
• LogD (pH = 7.4): 0.057940427
• Log P: 0.12984304
• 摩尔折射率: 95.581 cm^3
• 极化性: 36.62685 Å^3
• 极化表面积: 70.16 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: 5
• 质子供体: 0
• Log P: 1.57
• LOG S: -3.13
• 极化表面积: 74.07 Å^2
• 可自由旋转的化学键: 2