5-oxa-1(4),9(4)-di-t-butyl-2,8-dithia-(1,9)(3,5)-(1,2,4-triazola)cyclotridecaphan | 1310411-77-8

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 5-oxa-1(4),9(4)-di-t-butyl-2,8-dithia-(1,9)(3,5)-(1,2,4-triazola)cyclotridecaphan
• 英文别名: 20,21-Ditert-butyl-13-oxa-10,16-dithia-7,8,18,19,20,21-hexazatricyclo[15.2.1.16,9]henicosa-1(19),6,8,17-tetraene
• CAS: 1310411-77-8
• 化学式: C₂₀H₃₄N₆OS₂
• 分子量: 438.662
• InChiKey: AHFJDLFEUIRHOY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  29
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  121
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  5-oxa-1(4),9(4)-di-t-butyl-2,8-dithia-(1,9)(3,5)-(1,2,4-triazola)cyclotridecaphan 在 盐酸 、 sodium hydride 作用下， 以 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 4.25h， 生成 2,8-dithia-5-oxa-(1,9)(3,5)-di-(1,2,4-triazola)-cyclotricosanaphane
  参考文献：
  名称：

  Synthesis of Novel Cryptates Based on Triazole Motif: A Regioselective Approach

  摘要：

  [image omitted] Regioselective syntheses of cryptands were achieved via two different approaches, first by protection-deprotection and second by cyclization reactions between 1,-dihaloalkanes and the lariat amino triazolophanes. The syntheses of all triazolophanes and cryptands were carried out regioselectively, and the compounds were obtained in good yields. All compounds were studied and confirmed with different spectroscopic tools.

  DOI：

  10.1080/00397911.2010.493396
• 作为产物：
  描述：

  叔丁基异硫氰酸酯 在 potassium hydroxide 作用下， 以 甲醇 、 水 为溶剂， 反应 14.0h， 生成 5-oxa-1(4),9(4)-di-t-butyl-2,8-dithia-(1,9)(3,5)-(1,2,4-triazola)cyclotridecaphan
  参考文献：
  名称：

  Synthesis of Novel Cryptates Based on Triazole Motif: A Regioselective Approach

  摘要：

  [image omitted] Regioselective syntheses of cryptands were achieved via two different approaches, first by protection-deprotection and second by cyclization reactions between 1,-dihaloalkanes and the lariat amino triazolophanes. The syntheses of all triazolophanes and cryptands were carried out regioselectively, and the compounds were obtained in good yields. All compounds were studied and confirmed with different spectroscopic tools.

  DOI：

  10.1080/00397911.2010.493396