1-[2-(trifluoromethyl)phenyl]-N-[[3-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]cyclohexyl]methyl]methanamine | 1426121-70-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 1-[2-(trifluoromethyl)phenyl]-N-[[3-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]cyclohexyl]methyl]methanamine
• 英文别名: N-[[2-(trifluoromethyl)phenyl]methyl]-1-[3-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]cyclohexyl]methanamine
• CAS: 1426121-70-1
• 化学式: C₂₄H₂₈F₆N₂
• 分子量: 458.49
• InChiKey: OSODFCQPJPHYAY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6
• 重原子数：
  32
• 可旋转键数：
  8
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  24.1
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  1-[2-(trifluoromethyl)phenyl]-N-[[3-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]cyclohexyl]methyl]methanamine 在 盐酸 作用下， 以 氯仿 为溶剂， 反应 0.5h， 生成 N-[[2-(trifluoromethyl)phenyl]methyl]-1-[3-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]cyclohexyl]methanamine;hydrochloride
  参考文献：
  名称：

  Antimycobacterial activity evaluation, time-kill kinetic and 3D-QSAR study of C-(3-aminomethyl-cyclohexyl)-methylamine derivatives

  摘要：

  A series of C-(3-aminomethyl-cyclohexyl)-methylamine derivatives were synthesized and evaluated for their antitubercular activity. Some of the compounds exhibited potent activity against Mycobacterium tuberculosis H37Rv. One of the compound having t-butyl at para position of the benzene ring showed excellent activity even better than the standard drug ethambutol with MIC value 1.1 +/- 0.2 mu M. The time-kill kinetics study of two most active compounds showed rapid killing of the M. tuberculosis within 4 days. Additionally atom-based quantitative structure-activity relationship (QSAR) model was developed that gave a statistically satisfying result (R-2) = 0.92, Q(2) = 0.75, Pearson-R = 0.96 and effectively predicts the anti-tuberculosis activity of training and test set compounds. (c) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.12.083
• 作为产物：
  描述：

  1,3-环己二甲胺 在 sodium tetrahydroborate 作用下， 以 甲醇 为溶剂， 生成 1-[2-(trifluoromethyl)phenyl]-N-[[3-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]cyclohexyl]methyl]methanamine
  参考文献：
  名称：

  Antimycobacterial activity evaluation, time-kill kinetic and 3D-QSAR study of C-(3-aminomethyl-cyclohexyl)-methylamine derivatives

  摘要：

  A series of C-(3-aminomethyl-cyclohexyl)-methylamine derivatives were synthesized and evaluated for their antitubercular activity. Some of the compounds exhibited potent activity against Mycobacterium tuberculosis H37Rv. One of the compound having t-butyl at para position of the benzene ring showed excellent activity even better than the standard drug ethambutol with MIC value 1.1 +/- 0.2 mu M. The time-kill kinetics study of two most active compounds showed rapid killing of the M. tuberculosis within 4 days. Additionally atom-based quantitative structure-activity relationship (QSAR) model was developed that gave a statistically satisfying result (R-2) = 0.92, Q(2) = 0.75, Pearson-R = 0.96 and effectively predicts the anti-tuberculosis activity of training and test set compounds. (c) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.12.083

文献信息

• Antimycobacterial activity evaluation, time-kill kinetic and 3D-QSAR study of C-(3-aminomethyl-cyclohexyl)-methylamine derivatives
  作者：Deepak Kumar、K. Kranthi Raj、MaiAnn Bailey、Torey Alling、Tanya Parish、Diwan S. Rawat

  DOI：10.1016/j.bmcl.2012.12.083

  日期：2013.3

  A series of C-(3-aminomethyl-cyclohexyl)-methylamine derivatives were synthesized and evaluated for their antitubercular activity. Some of the compounds exhibited potent activity against Mycobacterium tuberculosis H37Rv. One of the compound having t-butyl at para position of the benzene ring showed excellent activity even better than the standard drug ethambutol with MIC value 1.1 +/- 0.2 mu M. The time-kill kinetics study of two most active compounds showed rapid killing of the M. tuberculosis within 4 days. Additionally atom-based quantitative structure-activity relationship (QSAR) model was developed that gave a statistically satisfying result (R-2) = 0.92, Q(2) = 0.75, Pearson-R = 0.96 and effectively predicts the anti-tuberculosis activity of training and test set compounds. (c) 2012 Elsevier Ltd. All rights reserved.