6-ethyl-2-methyl-4-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}quinoline

• ChemBase编号: 630912
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: C(=O)(N1CC2N(CC1)CCN(C2)C)c1c2c(nc(c1)C)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCN2C(C1)CN(CC2)C
• InChI: InChI=1S/C21H28N4O/c1-4-16-5-6-20-18(12-16)19(11-15(2)22-20)21(26)25-10-9-24-8-7-23(3)13-17(24)14-25/h5-6,11-12,17H,4,7-10,13-14H2,1-3H3
• InChIKey: RSZHBVAEDUVZAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-methyl-4-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}quinoline
• IUPAC传统名: 6-ethyl-2-methyl-4-{8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}quinoline
• 别名: 2-[(6-ethyl-2-methyl-4-quinolinyl)carbonyl]-8-methyloctahydro-2H-pyrazino[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.048014045
• LogD (pH = 7.4): 1.6959682
• Log P: 2.2722592
• 摩尔折射率: 104.8552 cm^3
• 极化性: 41.50329 Å^3
• 极化表面积: 39.68 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: 1.45
• LOG S: -3.01
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 2