3,3-diethyl-1-pentyne | 919-23-3

• 分子结构分类: 有机化合物 - 乙炔化物 - 碳化物
• 英文名称: 3,3-diethyl-1-pentyne
• 英文别名: 3,3-Diethylpent-1-yne；3,3-diethylpent-1-yne
• CAS: 919-23-3
• 化学式: C₉H₁₆
• 分子量: 124.226
• InChiKey: UUJPMWXCWIRHJH-UHFFFAOYSA-N

物化性质

• 沸点：
  127-128 °C
• 密度：
  0.771±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  9
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.78
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为反应物：
  描述：

  3,3-diethyl-1-pentyne 在 乙基溴化镁 作用下， 以 四氢呋喃 、 乙醚 为溶剂， 反应 22.5h， 生成 17α-(3,3-diethyl-1-pentynyl)estra-3,17β-diol
  参考文献：
  名称：

  Steroidal silicon side-chain analogs as potential antifertility agents

  摘要：

  A number of silicon-substituted analogues of ethynylestradiol that exhibit modified and enhanced biological activities have been synthesized. Particularly noteworthy are a group of [(trialkylsilyl)ethynyl]estradiol analogues that exhibit high antifertility potency and markedly reduced estrogenic activity. The best compounds synthesized are 17 alpha-[(triethylsilyl)ethynyl]estradiol (5) and 17 alpha-[(tert-butyldimethylsilyl)ethynyl]estradiol (33), which show a separation of antifertility from estrogenic activity in the rat. The results of structure-activity studies indicate a good correlation between the observed biological activities and the calculated van der Waals volumes of the three variable silicon substituents.

  DOI：

  10.1021/jm00387a011
• 作为产物：
  描述：

  5.5-Diethyl-2.2-dimethyl-2-sila-3-heptin 生成 3,3-diethyl-1-pentyne
  参考文献：
  名称：

  Polylithium compounds. 9. Sequential derivatizations of tetralithiopropyne, trilithio-1-butyne, and dilithio-3-methylbutyne with diethyl sulfate and trimethylchlorosilane

  摘要：

  DOI：

  10.1021/ja00442a018

文献信息

• 含氮杂环类化合物，及其制备方法、药物组合物和应用
  申请人：上海长森药业有限公司

  公开号：CN112457331A

  公开（公告）日：2021-03-09

  本发明提供了一种含氮杂环类化合物，及其制备方法、药物组合物和应用，具体地，本发明提供了一种如下式I所示的化合物，或其光学异构体、水合物、溶剂合物，或其药学上可接受的盐；其中，各基团的定义如说明书中所述。所述的式I化合物可以用于治疗与PD‑1/PD‑L1信号通路有关的疾病。
• Steroidal silicon side-chain analogs as potential antifertility agents
  作者：Richard H. Peters、David F. Crowe、Masato Tanabe、Mitchell A. Avery、Wesley K. M. Chong

  DOI：10.1021/jm00387a011

  日期：1987.4

  A number of silicon-substituted analogues of ethynylestradiol that exhibit modified and enhanced biological activities have been synthesized. Particularly noteworthy are a group of [(trialkylsilyl)ethynyl]estradiol analogues that exhibit high antifertility potency and markedly reduced estrogenic activity. The best compounds synthesized are 17 alpha-[(triethylsilyl)ethynyl]estradiol (5) and 17 alpha-[(tert-butyldimethylsilyl)ethynyl]estradiol (33), which show a separation of antifertility from estrogenic activity in the rat. The results of structure-activity studies indicate a good correlation between the observed biological activities and the calculated van der Waals volumes of the three variable silicon substituents.
• Polylithium compounds. 9. Sequential derivatizations of tetralithiopropyne, trilithio-1-butyne, and dilithio-3-methylbutyne with diethyl sulfate and trimethylchlorosilane
  作者：Witta Priester、Robert West

  DOI：10.1021/ja00442a018

  日期：1976.12