N-(cyclopropylmethyl)-N,N'-bis-(tert-butoxycarbonyl)-N''-[trans-4-(tert-butoxycarbonylaminomethyl)cyclohexylmethyl]-guanidine | 1029434-27-2

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: N-(cyclopropylmethyl)-N,N'-bis-(tert-butoxycarbonyl)-N''-[trans-4-(tert-butoxycarbonylaminomethyl)cyclohexylmethyl]-guanidine
• CAS: 1029434-27-2
• 化学式: C₂₈H₅₀N₄O₆
• 分子量: 538.728
• InChiKey: VERKJVBPOIUHOV-MXVIHJGJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.85
• 重原子数：
  38.0
• 可旋转键数：
  6.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.86
• 拓扑面积：
  118.56
• 氢给体数：
  2.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  甲烷磺酸 、 N-(cyclopropylmethyl)-N,N'-bis-(tert-butoxycarbonyl)-N''-[trans-4-(tert-butoxycarbonylaminomethyl)cyclohexylmethyl]-guanidine 以 1,4-二氧六环 为溶剂， 反应 3.0h， 生成 N-(cyclopropylmethyl)-N'-[trans-4-(aminomethyl)cyclohexylmethyl]-guanidine bis(methanesulfonate)
  参考文献：
  名称：

  Novel Substituted Aminoalkylguanidines as Potential Antihyperglycemic and Food Intake-Reducing Agents

  摘要：

  We report the synthesis and evaluation of aminoalkylguanidine analogues and derivatives in C57BL/KsJ db/db diabetic mice, following identification by random screening of 1a and 1b as potential antihyperglycemics and/or modulators of food intake. These compounds are related to galegine, a gamma,gamma-dimethylallylguanidine. Between the newly identified compounds, 1h N-(cyclopropylmethyl)-N'-(4-(aminomethyl)cyclohexylmethyl)guanidine showed the most balanced activity as antihyperglycemic and food intake-reducing agent.

  DOI：

  10.1021/jm8001636
• 作为产物：
  描述：

  N1,N2-bis(tert-butoxycarbonyl)-N1-(methylcyclopropyl)-S-methylisothiourea 、 tert-butyl N-[[4-(aminomethyl)cyclohexyl]methyl]carbamate 以 四氢呋喃 为溶剂， 反应 12.0h， 以75%的产率得到N-(cyclopropylmethyl)-N,N'-bis-(tert-butoxycarbonyl)-N''-[trans-4-(tert-butoxycarbonylaminomethyl)cyclohexylmethyl]-guanidine
  参考文献：
  名称：

  Novel Substituted Aminoalkylguanidines as Potential Antihyperglycemic and Food Intake-Reducing Agents

  摘要：

  We report the synthesis and evaluation of aminoalkylguanidine analogues and derivatives in C57BL/KsJ db/db diabetic mice, following identification by random screening of 1a and 1b as potential antihyperglycemics and/or modulators of food intake. These compounds are related to galegine, a gamma,gamma-dimethylallylguanidine. Between the newly identified compounds, 1h N-(cyclopropylmethyl)-N'-(4-(aminomethyl)cyclohexylmethyl)guanidine showed the most balanced activity as antihyperglycemic and food intake-reducing agent.

  DOI：

  10.1021/jm8001636