2-{8-methyl-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-1,4-dihydroquinolin-4-one

• ChemBase编号: 652419
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: C12C(=O)N(CCN1CCN(C(=O)c1[nH]c3c(c(=O)c1)cccc3)C2)C
• Canonical SMILES: O=C1N(C)CCN2C1CN(CC2)C(=O)c1cc(=O)c2c([nH]1)cccc2
• InChI: InChI=1S/C18H20N4O3/c1-20-6-7-21-8-9-22(11-15(21)18(20)25)17(24)14-10-16(23)12-4-2-3-5-13(12)19-14/h2-5,10,15H,6-9,11H2,1H3,(H,19,23)
• InChIKey: DXROLZHTHMNOPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-methyl-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-1,4-dihydroquinolin-4-one
• IUPAC传统名: 2-{8-methyl-9-oxo-hexahydropyrazino[1,2-a]piperazine-2-carbonyl}-1H-quinolin-4-one
• 别名: 2-methyl-8-[(4-oxo-1,4-dihydroquinolin-2-yl)carbonyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 8.279594
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.19871296
• LogD (pH = 7.4): 0.17259997
• Log P: 0.22390972
• 摩尔折射率: 95.4662 cm^3
• 极化性: 35.157856 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.24
• LOG S: -2.79
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 1