tri-tert-butyl ((((((1s,3s,5s)-cyclohexane-1,3,5-tricarbonyl)tris(azanediyl))tris(ethane-2,1-diyl))tris(oxy))tris(ethane-2,1-diyl))tricarbamate | 950830-76-9

• 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: tri-tert-butyl ((((((1s,3s,5s)-cyclohexane-1,3,5-tricarbonyl)tris(azanediyl))tris(ethane-2,1-diyl))tris(oxy))tris(ethane-2,1-diyl))tricarbamate
• CAS: 950830-76-9
• 化学式: C₃₆H₆₆N₆O₁₂
• 分子量: 774.953
• InChiKey: ZUBFMZFTIOPEGT-LGKQTMLJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.99
• 重原子数：
  54.0
• 可旋转键数：
  21.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.83
• 拓扑面积：
  229.98
• 氢给体数：
  6.0
• 氢受体数：
  12.0

反应信息

• 作为反应物：
  描述：

  tri-tert-butyl ((((((1s,3s,5s)-cyclohexane-1,3,5-tricarbonyl)tris(azanediyl))tris(ethane-2,1-diyl))tris(oxy))tris(ethane-2,1-diyl))tricarbamate 在 盐酸 、 四丁基硫酸氢铵 、 碳酸氢钠 、 三乙胺 作用下， 以 甲醇 、 氯仿 为溶剂， 生成
  参考文献：
  名称：

  Synthesis and Conformational Analysis of Novel Trimeric Maleimide Cross-Linking Reagents

  摘要：

  Nine homotrifunctional cross-linking reagents are presented. Their synthesis and chemical properties as well as their characterization by classical mechanical conformational searching techniques is reported. Mixed Low Mode and Monte Carlo searching techniques were used to exhaustively sample the OPLS2005/GBSA(water) potential energy surface of trisubstituted cyclohexane and benzene derivatives of C3 symmetry. Geometric structure, molecular length, and hydrogen-bonding patterns were analyzed. Nonaromatic compounds exhibited exclusively chair conformations at low energies, with a preference for axial or equatorial arms depending upon the presence of additional ring substituent Me groups. Increasing chain length often resulted in overall shorter molecular length due to additional chain flexibility. These results were consistent with one- and two-dimensional temperature-dependent NMR studies.

  DOI：

  10.1021/jo0709293
• 作为产物：
  描述：

  Cis-1,3,5-Cyclohexanetricarboxylic Acid 、 [2-(2-氨基乙氧基)乙基]氨基甲酸叔丁酯 在 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 二氯甲烷 为溶剂， 以29%的产率得到tri-tert-butyl ((((((1s,3s,5s)-cyclohexane-1,3,5-tricarbonyl)tris(azanediyl))tris(ethane-2,1-diyl))tris(oxy))tris(ethane-2,1-diyl))tricarbamate
  参考文献：
  名称：

  Synthesis and Conformational Analysis of Novel Trimeric Maleimide Cross-Linking Reagents

  摘要：

  Nine homotrifunctional cross-linking reagents are presented. Their synthesis and chemical properties as well as their characterization by classical mechanical conformational searching techniques is reported. Mixed Low Mode and Monte Carlo searching techniques were used to exhaustively sample the OPLS2005/GBSA(water) potential energy surface of trisubstituted cyclohexane and benzene derivatives of C3 symmetry. Geometric structure, molecular length, and hydrogen-bonding patterns were analyzed. Nonaromatic compounds exhibited exclusively chair conformations at low energies, with a preference for axial or equatorial arms depending upon the presence of additional ring substituent Me groups. Increasing chain length often resulted in overall shorter molecular length due to additional chain flexibility. These results were consistent with one- and two-dimensional temperature-dependent NMR studies.

  DOI：

  10.1021/jo0709293