8-(2-methoxyquinoline-4-carbonyl)-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 644215
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: C12N(C(=O)CN(C1=O)C)CCN(C(=O)c1c3c(nc(c1)OC)cccc3)C2
• Canonical SMILES: COc1nc2ccccc2c(c1)C(=O)N1CCN2C(C1)C(=O)N(CC2=O)C
• InChI: InChI=1S/C19H20N4O4/c1-21-11-17(24)23-8-7-22(10-15(23)19(21)26)18(25)13-9-16(27-2)20-14-6-4-3-5-12(13)14/h3-6,9,15H,7-8,10-11H2,1-2H3
• InChIKey: VZNIXMYACCABNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.393318
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.028636457
• LogD (pH = 7.4): -0.028628882
• Log P: -0.028628785
• 摩尔折射率: 96.8355 cm^3
• 极化性: 38.01661 Å^3
• 极化表面积: 83.05 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: 1.59
• LOG S: -3.25
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 2