1-methyl-3-({8-methyl-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 694773
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1CC2C(=O)N(CCN2CC1)C
• Canonical SMILES: O=C1N(C)CCN2C1CN(CC2)Cc1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C19H24N4O2/c1-20-7-9-23-10-8-22(13-17(23)19(20)25)12-15-11-14-5-3-4-6-16(14)21(2)18(15)24/h3-6,11,17H,7-10,12-13H2,1-2H3
• InChIKey: ARBSCIKRKHIKMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-({8-methyl-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-methyl-3-({8-methyl-9-oxo-hexahydropyrazino[1,2-a]piperazin-2-yl}methyl)quinolin-2-one
• 别名: 2-methyl-8-[(1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 19.989567
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.667345
• LogD (pH = 7.4): -0.043511644
• Log P: 0.29067802
• 摩尔折射率: 97.7803 cm^3
• 极化性: 37.36955 Å^3
• 极化表面积: 47.1 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: 4
• 质子供体: 0
• Log P: 0.96
• LOG S: -2.5
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 2