tert-butyl N-[2-[2-[[3,5-bis[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylcarbamoyl]benzoyl]amino]ethoxy]ethyl]carbamate | 950830-78-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: tert-butyl N-[2-[2-[[3,5-bis[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylcarbamoyl]benzoyl]amino]ethoxy]ethyl]carbamate
• CAS: 950830-78-1
• 化学式: C₃₆H₆₀N₆O₁₂
• 分子量: 768.905
• InChiKey: FFEUHMXAMYALIX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  54
• 可旋转键数：
  27
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  230
• 氢给体数：
  6
• 氢受体数：
  12

反应信息

• 作为反应物：
  描述：

  tert-butyl N-[2-[2-[[3,5-bis[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylcarbamoyl]benzoyl]amino]ethoxy]ethyl]carbamate 在 盐酸 作用下， 以 甲醇 为溶剂， 以100%的产率得到
  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：

  均苯三甲酸 、 [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37%的产率得到tert-butyl N-[2-[2-[[3,5-bis[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylcarbamoyl]benzoyl]amino]ethoxy]ethyl]carbamate
  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

文献信息

• Synthesis and Conformational Analysis of Novel Trimeric Maleimide Cross-Linking Reagents
  作者：Agnieszka Szczepanska、José Luis Espartero、Antonio J. Moreno-Vargas、Ana T. Carmona、Inmaculada Robina、Sarah Remmert、Carol Parish

  DOI：10.1021/jo0709293

  日期：2007.8.31

  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.