(1R,5S,7S)-3-Methyl-2,4-dioxo-1,5,7-tripropyl-3-aza-bicyclo[3.3.1]nonane-7-carbonyl chloride | 137058-75-4

• 分子结构分类: 有机化合物
• 英文名称: (1R,5S,7S)-3-Methyl-2,4-dioxo-1,5,7-tripropyl-3-aza-bicyclo[3.3.1]nonane-7-carbonyl chloride
• CAS: 137058-75-4
• 化学式: C₁₉H₃₀ClNO₃
• 分子量: 355.905
• InChiKey: YDZAZKJLYVQUGT-REPLKXPHSA-N

物化性质

• 沸点：
  443.8±38.0 °C(Predicted)
• 密度：
  1.108±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.29
• 重原子数：
  24.0
• 可旋转键数：
  7.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.84
• 拓扑面积：
  54.45
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  (1R,5S,7S)-3-Methyl-2,4-dioxo-1,5,7-tripropyl-3-aza-bicyclo[3.3.1]nonane-7-carbonyl chloride 在 吡啶 、 4-二甲氨基吡啶 、 (1R,5S,7r)-N-(4'-(3-(((3aR,4R,6R,6aR)-6-(6-amino-9H-purin-9-yl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)methyl)thioureido)-2'-nitro-[1,1'-biphenyl]-4-yl)-2,4-dioxo-1,5,7-tripropyl-3-azabicyclo[3.3.1]nonane-7-carboxamide 、 碳酸氢钠 作用下， 以 二氯甲烷 、 水 为溶剂， 反应 39.0h， 生成 (1R,5S,7r)-N-(4'-(3-(((3aR,4R,6R,6aR)-6-(6-amino-9H-purin-9-yl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)methyl)thioureido)-2'-nitro-[1,1'-biphenyl]-4-yl)-3-methyl-2,4-dioxo-1,5,7-tripropyl-3-azabicyclo[3.3.1]nonane-7-carboxamide
  参考文献：
  名称：

  Autocatalysis and Organocatalysis with Kemp’s Triacid Compounds

  摘要：

  Synthetic structures capable of autocatalysis based on molecular recognition - self-replication - were introduced nearly 20 years ago. These systems involved neither informational oligomers such as nucleic acids nor conditions that are generally regarded as prebiotic, but they revealed how self-complementary molecules could act as templates for their own formation and helped define the structure of minimalist replicators. Recent expansions in the field of organocatalysis raise the possibility that a synthetic structure might behave as an autocatalyst and function as a chemical catalyst for other reactions. We show here that these properties can be engineered into a single synthetic structure: the compound can selectively accelerate its own formation and catalyzes hydrogenation reactions of nitrostyrene. It is likely that a wide variety of synthetic structures can be modified for autocatalysis and organocatalysis.

  DOI：

  10.3987/com-10-s(e)31

文献信息

• 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。
• Sigmoidal growth in a self-replicating system
  作者：Vincent Rotello、Jong In Hong、Julius Rebek

  DOI：10.1021/ja00024a089

  日期：1991.11