N-[(8-methyl-2-{octahydropyrrolo[1,2-a]piperazin-2-yl}quinolin-3-yl)methyl]cyclopentanamine

• ChemBase编号: 582677
• 分子式: C23H32N4
• 平均质量: 364.52698
• 单一同位素质量: 364.26269704
• SMILES: c1(nc2c(cc1CNC1CCCC1)cccc2C)N1CC2N(CC1)CCC2
• Canonical SMILES: Cc1cccc2c1nc(N1CCN3C(C1)CCC3)c(c2)CNC1CCCC1
• InChI: InChI=1S/C23H32N4/c1-17-6-4-7-18-14-19(15-24-20-8-2-3-9-20)23(25-22(17)18)27-13-12-26-11-5-10-21(26)16-27/h4,6-7,14,20-21,24H,2-3,5,8-13,15-16H2,1H3
• InChIKey: LPUHKMJWIJSDDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8554118
• LogD (pH = 7.4): 0.79275286
• Log P: 4.572558
• 摩尔折射率: 112.6851 cm^3
• 极化性: 44.725765 Å^3
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.93
• LOG S: -3.92
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 4