cis,cis-1,3,5-tripropylcyclohexane-1,3,5-tricarboxylic acid imide chloride | 129063-53-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 英文名称: cis,cis-1,3,5-tripropylcyclohexane-1,3,5-tricarboxylic acid imide chloride
• CAS: 129063-53-2
• 化学式: C₁₈H₂₈ClNO₃
• 分子量: 341.878
• InChiKey: QKRMCAGWDZJXHT-BCDXTJNWSA-N

物化性质

• 沸点：
  452.3±38.0 °C(Predicted)
• 密度：
  1.117±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.95
• 重原子数：
  23.0
• 可旋转键数：
  7.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.83
• 拓扑面积：
  63.24
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  cis,cis-1,3,5-tripropylcyclohexane-1,3,5-tricarboxylic acid imide chloride 在 sodium hydroxide 作用下， 以 水 为溶剂， 生成 N-(carboxymethyl)-3,6-bis<((cis,cis-2,4-dioxo-1,5,7-tripropyl-3-azabicyclo<3.3.1>non-7-yl)carbonyl)amino>carbazole
  参考文献：
  名称：

  Deslongchamps, Ghislain; Galan, Amalia; Mendoza, Javier de, Angewandte Chemie, 1992, vol. 104, # 1, p. 58 - 60

  摘要：

  DOI：
• 作为产物：
  描述：

  cis,cis-1,3,5-triallylcyclohexane-1,3,5-tricarboxylic acid 在 palladium on activated charcoal 氯化亚砜 、 氢气 、 尿素 作用下， 以 四氢呋喃 为溶剂， 180.0 ℃ 、275.79 kPa 条件下， 反应 6.0h， 生成 cis,cis-1,3,5-tripropylcyclohexane-1,3,5-tricarboxylic acid imide chloride
  参考文献：
  名称：

  Jeong; Tjivikua; Muehldorf, Journal of the American Chemical Society, 1991, vol. 113, # 1, p. 201 - 209

  摘要：

  DOI：

文献信息

• Reciprocal template effects in bisubstrate systems: A replication cycle
  作者：Roland J. Pieters、Ivan Huc、Julius Rebek

  DOI：10.1016/0040-4020(94)00910-m

  日期：1995.1

  the formation of the template, itself the coupling product from an active ester and an amine, was shown to be enhanced by the product of the first reaction. Thus reciprocal template effects are observed. Rate enhancements due to the formation of termolecular complexes were up to 13 fold. Experimentally observed rate enhancements correlated well with calculated concentrations of the termolecular complex

  我们报告了腺嘌呤衍生物的高亲和力合成受体的使用作为设计模板化反应的基础。在带有两个受体位点的模板的存在下，两种腺嘌呤衍生物，一种活性酯和一种胺的偶联速率得以提高。在互补的合成反应中，模板的形成，其本身是由活性酯和胺形成的偶联产物，被显示出通过第一反应的产物得以增强。因此观察到相互的模板作用。由于分子复合物的形成，速率增加高达13倍。实验观察到的速率增加与分子复合物的计算浓度很好地相关。此外，大速率加速度（10 3观察到由于双分子复合物在两种组分的偶联中，其中一种含有另一种的受体。
• Convergent functional groups. 13. High-affinity complexation of adenosine derivatives within induced binding pockets
  作者：M. Morgan Conn、Ghislain Deslongchamps、Javier de Mendoza、Julius Rebek

  DOI：10.1021/ja00062a020

  日期：1993.5

  its aromatic faces. Hydrogen bond interactions can be estimated at approximately 0.5-0.75 kcal/mol in methanol. The structure of the complex in solution has been deduced through binding assays of incremental derivatives, one- and two-dimensional NMR studies, and molecular modeling

  已经合成了基于 3,6-二氨基咔唑的受体，其与腺苷衍生物结合，CDCl 3 中的相互作用能约为 8 kcal/mol，CD 3 OD 中的相互作用能超过 3 kcal/mol。嘌呤核通过同时进行 Watson-Crick 和 Hoogsteen 碱基配对、与 N 3 氢键结合并堆积在其两个芳香面上而结合在空腔内。在甲醇中，氢键相互作用可以估计为大约 0.5-0.75 kcal/mol。通过增量衍生物的结合分析、一维和二维 NMR 研究以及分子建模推断了溶液中复合物的结构
• Podand ionophores capable of forming cation-binding cavities through intramolecular interactions between the terminal groups
  作者：Kyu-Sung Jeong、Young Lag Cho、Seung Yup Pyun

  DOI：10.1016/0040-4039(95)00408-5

  日期：1995.4

  A series of podand hosts having suitable cavities for metal cations in virtue of intramolecular interactions between the terminal groups were designed and synthesized. The conformational informations of hosts were obtained by NMR studies including homonuclear NOE difference experiments. Intramolecular interactions between the terminal groups of podand hosts markedly increase binding affinities and

  根据末端基团之间的分子内相互作用，设计并合成了一系列具有适合金属阳离子空腔的豆荚宿主。宿主的构象信息是通过NMR研究（包括同核NOE差异实验）获得的。荚果宿主的末端基团之间的分子内相互作用显着增加了对金属阳离子的结合亲和力和选择性。
• Enantioselective Protonation of Lithium Enolates with Chiral Imides Possessing a Chiral Amide
  作者：Akira Yanagisawa、Tetsuo Kikuchi、Tsuyoshi Watanabe、Hisashi Yamamoto

  DOI：10.1246/bcsj.72.2337

  日期：1999.10

  New chiral imides possessing a chiral amide can be prepared from 1,3,5-trimethyl-r-1,c-3,c-5-cyclohexanetricarboxylic acid or related triacids and optically active amines. These imides are superior to 1,3,5-trimethyl-c-5-[(4S,5S)-4,5-diphenyl-2-oxazolin-2-yl]-r-1,c-3-cyclohexanedicarboximide reported previously as a chiral proton source for enantioselective protonation of lithium enolates of 2-alkylcycloalkanones

  具有手性酰胺的新型手性酰亚胺可由1,3,5-三甲基-r-1,c-3,c-5-环己烷三羧酸或相关的三酸和旋光胺制备。这些酰亚胺优于先前报道的 1,3,5-三甲基-c-5-[(4S,5S)-4,5-二苯基-2-恶唑啉-2-基]-r-1,c-3-环己烷二甲酰亚胺作为手性质子源，用于 2-烷基环烷酮的锂烯醇化物的对映选择性质子化。
• Self-Replicating Molecules: A Second Generation
  作者：Edward A. Wintner、M. Morgan Conn、Julius Rebek

  DOI：10.1021/ja00099a003

  日期：1994.10

  The use of self-complementary structures in replication experiments is discussed, and a second generation of self-replicating molecules is introduced. Key design elements of the new system are described, specifically a high affinity (K-a similar to 10(5) M(-1) in CDCl3) between the two complementary reactive components and the careful placement of nucleophilic and electrophilic centers within the system. These considerations preclude intramolecular reactions within two-component complexes, thus minimizing undesirable background reactions. Autocatalysis is observed in the new systems, and by using appropriate control experiments the autocatalysis is traced to template effects.