[2-(3-fluorophenyl)ethyl][(8-methyl-2-{octahydropyrrolo[1,2-a]piperazin-2-yl}quinolin-3-yl)methyl]amine

• ChemBase编号: 749497
• 分子式: C26H31FN4
• 平均质量: 418.5495432
• 单一同位素质量: 418.25327523
• SMILES: c1(nc2c(cc1CNCCc1cc(F)ccc1)cccc2C)N1CC2N(CC1)CCC2
• Canonical SMILES: Fc1cccc(c1)CCNCc1cc2cccc(c2nc1N1CCN2C(C1)CCC2)C
• InChI: InChI=1S/C26H31FN4/c1-19-5-2-7-21-16-22(17-28-11-10-20-6-3-8-23(27)15-20)26(29-25(19)21)31-14-13-30-12-4-9-24(30)18-31/h2-3,5-8,15-16,24,28H,4,9-14,17-18H2,1H3
• InChIKey: DAGRCJSTBHFJDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3-fluorophenyl)ethyl][(8-methyl-2-{octahydropyrrolo[1,2-a]piperazin-2-yl}quinolin-3-yl)methyl]amine
• IUPAC传统名: [2-(3-fluorophenyl)ethyl][(2-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}-8-methylquinolin-3-yl)methyl]amine
• 别名: 2-(3-fluorophenyl)-N-{[2-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-8-methyl-3-quinolinyl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0066305
• LogD (pH = 7.4): 1.8209671
• Log P: 5.3736925
• 摩尔折射率: 125.8559 cm^3
• 极化性: 49.05227 Å^3
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.7
• LOG S: -5.31
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 6