4-(异丙基)环己烷乙醛 | 93981-63-6

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 中文名称: 4-(异丙基)环己烷乙醛
• 英文名称: Cyclohexaneacetaldehyde, 4-(1-methylethyl)-
• 英文别名: 2-(4-propan-2-ylcyclohexyl)acetaldehyde
• CAS: 93981-63-6
• 化学式: C₁₁H₂₀O
• 分子量: 168.279
• InChiKey: DTUMUCFHNCPJHZ-UHFFFAOYSA-N

物化性质

• 沸点：
  235.8±9.0 °C(Predicted)
• 密度：
  0.869±0.06 g/cm3(Predicted)
• LogP：
  3.775 (est)

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  12
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.91
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  4-(异丙基)环己烷乙醛 在 碳酸氢钠 、 戴斯-马丁氧化剂 、 lithium diisopropyl amide 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 3.0h， 生成 1-(4-isopropylcyclohexyl)hexane-2,4-dione
  参考文献：
  名称：

  A novel 3,4-dihydropyrimidin-2(1H)-one: HIV-1 replication inhibitors with improved metabolic stability

  摘要：

  Following the previous SAR of a novel dihydropyrimidinone scaffold as HIV-1 replication inhibitors a detailed study directed towards optimizing the metabolic stability of the ester functional group in the dihydropyrimidinone (DHPM) scaffold is described. Replacement of the ester moiety by thiazole ring significantly improved the metabolic stability while retaining antiviral activity against HIV-1 replication. These novel and potent DHPMs with bioisosteres could serve as advanced leads for further optimization. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.01.133

文献信息

• A novel 3,4-dihydropyrimidin-2(1H)-one: HIV-1 replication inhibitors with improved metabolic stability
  作者：Junwon Kim、Taedong Ok、Changmin Park、Wonyoung So、Mina Jo、Youngmi Kim、Minjung Seo、Doohyun Lee、Suyeon Jo、Yoonae Ko、Inhee Choi、Youngsam Park、Jaewan Yoon、Moon Kyeong Ju、JiYe Ahn、Junghwan Kim、Sung-Jun Han、Tae-Hee Kim、Jonathan Cechetto、Jiyoun Nam、Michel Liuzzi、Peter Sommer、Zaesung No

  DOI：10.1016/j.bmcl.2012.01.133

  日期：2012.4

  Following the previous SAR of a novel dihydropyrimidinone scaffold as HIV-1 replication inhibitors a detailed study directed towards optimizing the metabolic stability of the ester functional group in the dihydropyrimidinone (DHPM) scaffold is described. Replacement of the ester moiety by thiazole ring significantly improved the metabolic stability while retaining antiviral activity against HIV-1 replication. These novel and potent DHPMs with bioisosteres could serve as advanced leads for further optimization. (C) 2012 Elsevier Ltd. All rights reserved.