2,8-dimethyl-3-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}quinoline

• ChemBase编号: 844598
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(C(=O)N2CC3N(CC2)CCN(C3)C)c(nc2c(c1)cccc2C)C
• Canonical SMILES: CN1CCN2C(C1)CN(CC2)C(=O)c1cc2cccc(c2nc1C)C
• InChI: InChI=1S/C20H26N4O/c1-14-5-4-6-16-11-18(15(2)21-19(14)16)20(25)24-10-9-23-8-7-22(3)12-17(23)13-24/h4-6,11,17H,7-10,12-13H2,1-3H3
• InChIKey: SSWJIIYBSTXYBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,8-dimethyl-3-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}quinoline
• IUPAC传统名: 2,8-dimethyl-3-{8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}quinoline
• 别名: 2-[(2,8-dimethylquinolin-3-yl)carbonyl]-8-methyloctahydro-2H-pyrazino[1,2-a]pyrazine

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.06
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 1

JChem

• 质子供体: 0
• LogD (pH = 5.5): -0.4928543
• LogD (pH = 7.4): 1.2556288
• Log P: 1.8276907
• 摩尔折射率: 100.2542 cm^3
• 极化性: 39.658268 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 4