| 1254104-42-1

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 硫代羧酸及其衍生物
• CAS: 1254104-42-1
• 化学式: C₁₀H₁₉NO₂S*ClH
• 分子量: 253.793
• InChiKey: BPPGNNXMXLWFKC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.26
• 重原子数：
  15.0
• 可旋转键数：
  7.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  50.15
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  、 (17s,18s,19s,20s)-17,18,19,20-tetraundecyl-3⁴,3⁵,7⁴,7⁵,11⁴,11⁵,15⁴,15⁵-octanitro-2,4,6,8,10,12,14,16-octaoxa-3,7,11,15(1,2),1,5,9,13(1,2,4,5)-octabenzenapentacyclo[11.3.1.1^1,5.1^5,9.1^9,13]icosaphane 在 盐酸 、 tin(II) chloride dihdyrate 、 碳酸氢钠 作用下， 以 乙醇 、 水 、 乙酸乙酯 为溶剂， 反应 70.0h， 以63%的产率得到S-[5-[21,35,49-tris(5-acetylsulfanylpentyl)-57,61,65,69-tetra(undecyl)-2,12,16,26,30,40,44,54-octaoxa-6,8,20,22,34,36,48,50-octazaheptadecacyclo[53.15.1.156,70.03,11.05,9.013,68.015,66.017,25.019,23.027,64.029,62.031,39.033,37.041,60.043,58.045,53.047,51]doheptaconta-1(71),3(11),4,6,9,13,15(66),17(25),18,20,23,27,29(62),31(39),32,35,37,41(60),42,45(53),46,49,51,55,58,63,67,70(72)-octacosaen-7-yl]pentyl] ethanethioate
  参考文献：
  名称：

  Guest Recognition in a Partially Bridged Deep Cavitand

  摘要：

  The synthesis of a new deep cavitand partially bridged via disulfide bonds is described. Its thermodynamic and kinetic complexation parameters are compared with those of an unbridged analogue. The disulfide bridges cause deviations in Delta H and Delta S but result in only small differences in Delta G of complexation. The bridges increase the activation barrier for guest dissociation and lead to complexes with enhanced kinetic stability.

  DOI：

  10.1021/ol101980f
• 作为产物：
  描述：

  乙醇 、 S-(5-cyanopentyl) ethanethioate 在 盐酸 作用下， 以 甲苯 为溶剂， 反应 19.0h， 以62%的产率得到
  参考文献：
  名称：

  Guest Recognition in a Partially Bridged Deep Cavitand

  摘要：

  The synthesis of a new deep cavitand partially bridged via disulfide bonds is described. Its thermodynamic and kinetic complexation parameters are compared with those of an unbridged analogue. The disulfide bridges cause deviations in Delta H and Delta S but result in only small differences in Delta G of complexation. The bridges increase the activation barrier for guest dissociation and lead to complexes with enhanced kinetic stability.

  DOI：

  10.1021/ol101980f