Carbamic acid, N-[[1-(aminomethyl)cyclohexyl]methyl]-, 1,1-dimethylethyl ester | 1103205-41-9

• 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: Carbamic acid, N-[[1-(aminomethyl)cyclohexyl]methyl]-, 1,1-dimethylethyl ester
• 英文别名: tert-butyl N-[[1-(aminomethyl)cyclohexyl]methyl]carbamate
• CAS: 1103205-41-9
• 化学式: C₁₃H₂₆N₂O₂
• 分子量: 242.362
• InChiKey: VTVJJFFEFVAHOH-UHFFFAOYSA-N

物化性质

• 沸点：
  353.8±15.0 °C(Predicted)
• 密度：
  0.986±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  17
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.92
• 拓扑面积：
  64.4
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  Carbamic acid, N-[[1-(aminomethyl)cyclohexyl]methyl]-, 1,1-dimethylethyl ester 、 1-萘异硫氰酸酯 以 二氯甲烷 为溶剂， 反应 2.0h， 生成 tert-butyl ((1-((3-(naphthalen-1-yl)thioureido)methyl)cyclohexyl)methyl)carbamate
  参考文献：
  名称：

  2-Arylimino-5,6-dihydro-4H-1,3-thiazines as a new class of cannabinoid receptor agonists. Part 3: Synthesis and activity of isosteric analogs

  摘要：

  Structure-activity relationships and efforts to optimize the pharmacokinetic pro. le of isosteric analogs of 2-arylimino-5,6-dihydro-4H-1,3-thiazines as cannabinoid receptor agonists are described. Among those examined, compound 25 showed potent affinity for cannabinoid receptor 1 (CB1) and receptor 2 (CB2). This compound displayed oral bioavailability and analgesic activity. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.10.070
• 作为产物：
  描述：

  tert-butyl ((1-(azidomethyl)cyclohexyl)methyl)carbamate 在 palladium 10% on activated carbon 、 氢气 作用下， 以 乙醇 为溶剂， 反应 1.0h， 生成 Carbamic acid, N-[[1-(aminomethyl)cyclohexyl]methyl]-, 1,1-dimethylethyl ester
  参考文献：
  名称：

  2-Arylimino-5,6-dihydro-4H-1,3-thiazines as a new class of cannabinoid receptor agonists. Part 3: Synthesis and activity of isosteric analogs

  摘要：

  Structure-activity relationships and efforts to optimize the pharmacokinetic pro. le of isosteric analogs of 2-arylimino-5,6-dihydro-4H-1,3-thiazines as cannabinoid receptor agonists are described. Among those examined, compound 25 showed potent affinity for cannabinoid receptor 1 (CB1) and receptor 2 (CB2). This compound displayed oral bioavailability and analgesic activity. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.10.070

文献信息

• 2-Arylimino-5,6-dihydro-4H-1,3-thiazines as a new class of cannabinoid receptor agonists. Part 3: Synthesis and activity of isosteric analogs
  作者：Hiroyuki Kai、Yasuhide Morioka、Yuji Koriyama、Kazuya Okamoto、Yasushi Hasegawa、Maki Hattori、Katsumi Koike、Hiroki Chiba、Shunji Shinohara、Yuka Iwamoto、Kohji Takahashi、Norihiko Tanimoto

  DOI：10.1016/j.bmcl.2008.10.070

  日期：2008.12

  Structure-activity relationships and efforts to optimize the pharmacokinetic pro. le of isosteric analogs of 2-arylimino-5,6-dihydro-4H-1,3-thiazines as cannabinoid receptor agonists are described. Among those examined, compound 25 showed potent affinity for cannabinoid receptor 1 (CB1) and receptor 2 (CB2). This compound displayed oral bioavailability and analgesic activity. (C) 2008 Elsevier Ltd. All rights reserved.