1-deutero-1-iodopropane | 144033-13-6

• 分子结构分类: 有机化合物 - 有机卤素化合物 - 卤代烷
• 英文名称: 1-deutero-1-iodopropane
• 英文别名: 1-Deuterio-1-iodopropane
• CAS: 144033-13-6
• 化学式: C₃H₇I
• 分子量: 170.985
• InChiKey: PVWOIHVRPOBWPI-WFVSFCRTSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  4
• 可旋转键数：
  1
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 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：

  1-deutero-1-iodopropane 、 甲酸乙酯 在 magnesium 作用下， 生成 3,5-dideuterioheptan-4-ol
  参考文献：
  名称：

  Bowen, Richard D.; Derrick, Peter J., Journal of the Chemical Society. Perkin transactions II, 1992, # 7, p. 1041 - 1047

  摘要：

  DOI：
• 作为产物：
  描述：

  (R,S)-n-[1-D]propanol 在 磷化氢 、 碘 作用下， 生成 1-deutero-1-iodopropane
  参考文献：
  名称：

  Bowen, Richard D.; Derrick, Peter J., Journal of the Chemical Society. Perkin transactions II, 1992, # 7, p. 1041 - 1047

  摘要：

  DOI：

文献信息

• 氘代替格瑞洛衍生物、制备方法及其在制备抗凝药物中的应用
  申请人：浙江永宁药业股份有限公司

  公开号：CN107200745A

  公开（公告）日：2017-09-26

  本发明公开了一种氘代替格瑞洛衍生物，包括具有通式(I)所示结构的化合物、及其光学异构体或其药学上可接受的盐或溶剂合物：其中：R1为丙烷基、氘代的丙烷基；R2为H、氘代乙酰基、缬氨酰基、甘氨酰基或脯氨酰基。本发明还公开了上述氘代替格瑞洛衍生物的制备方法和制备抗血小板凝集药物中的应用。本发明通过对替格瑞洛进行改造，将氘代氢引入到替格瑞洛中，提供了一种氘代替格瑞洛衍生物，改善了药物的药动学性能，延长了替格瑞洛的半衰期和生物利用度。
• Mechanism of propene and water elimination from the oxonium ion CH₃CHO⁺CH₂CH₂CH₃
  作者：Richard D. Bowen、Dennis Suh、Johan K. Terlouw

  DOI：10.1039/p29950000119

  日期：——

  The site-selectivity in the hydrogen transfer step(s) which result in propene and water loss from metastable oxonium ions generated as CH3CH=O+CH2CH2CH3 have been investigated by deuterium-labelling experiments. Propene elimination proceeds predominantly by transfer of a hydrogen atom from the initial propyl-substituent to oxygen. However, the site-selectivity for this process is inconsistent with beta-hydrogen transfer involving a four-centre transition state. The preference for apparent alpha- or gamma-hydrogen transfer is interpreted by a mechanism in which the initial propyl cation accessible by stretching the appropriate bond in CH3CH=O+CH2CH2CH3 isomerizes unidirectionally to an isopropyl cation, which then undergoes proton abstraction-from either methyl group CH3CH=O+CH2CH2CH3 --> CH3CH=O--- (CH2CH2CH3)-C-+ --> [CH3CH-O (CH)-C-+(CH3)(2)] --> [CH3CH=OH+ CH3CH=CH2]}. This mechanism involving ion-neutral complexes can be elaborated to accommodate the minor contribution of expulsion of propene containing hydrogen atoms originally located on the two-carbon chain. Water elimination resembles propene loss insofar as there is a strong preference for selecting the hydrogen atoms from the alpha- and gamma-positions of the initial propyl group. The bulk of water loss is explicable by an extension of the mechanism for propene loss, with the result that one hydrogen atom is eventually transferred to oxygen from each of the two methyl groups in the complex [CH3CH=O- (CH)-C-+(CH3)(2)]. This site-selectivity is strikingly different from that (almost random participation of the seven hydrogen atoms of the propyl substituent) encountered in the corresponding fragmentation of the lower homologue CH2O+CH2CH2CH(3). This contrast is explained in terms of the differences in the relative energetics and associated rates of the cation rearrangement and hydrogen transfer steps.