8-[(2-methoxyquinolin-3-yl)methyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 335144
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C2)Cc1c(nc2c(c1)cccc2)OC
• Canonical SMILES: COc1nc2ccccc2cc1CN1CCN2C(C1)C(=O)N(CC2=O)C
• InChI: InChI=1S/C19H22N4O3/c1-21-12-17(24)23-8-7-22(11-16(23)19(21)25)10-14-9-13-5-3-4-6-15(13)20-18(14)26-2/h3-6,9,16H,7-8,10-12H2,1-2H3
• InChIKey: OSAMAVWOAOZOIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.661663
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.39120355
• LogD (pH = 7.4): 0.56735426
• Log P: 0.61477554
• 摩尔折射率: 96.5064 cm^3
• 极化性: 38.516254 Å^3
• 极化表面积: 65.98 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: 5
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.8
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 3