3-((5-chloropyridin-2-yl)methyl)-2-(nitromethylene)-octahydro-1H-cyclopenta[d]pyrimidine

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 3-((5-chloropyridin-2-yl)methyl)-2-(nitromethylene)-octahydro-1H-cyclopenta[d]pyrimidine
• 英文别名: (2E)-3-[(6-chloropyridin-3-yl)methyl]-2-(nitromethylidene)-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[d]pyrimidine
• 化学式: C₁₄H₁₇ClN₄O₂
• 分子量: 308.768
• InChiKey: ABZKYAOUVJBGKY-NTEUORMPSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  21
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  74
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  2-亚氨基环戊烷-1-甲腈 在 lithium aluminium tetrahydride 、 三乙酰氧基硼氢化钠 、 sodium hydride 、 溶剂黄146 作用下， 以 四氢呋喃 、 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 17.75h， 生成 3-((5-chloropyridin-2-yl)methyl)-2-(nitromethylene)-octahydro-1H-cyclopenta[d]pyrimidine
  参考文献：
  名称：

  Syntheses and Biological Activities of Octahydro-1H-cyclopenta[d]pyrimidine Derivatives

  摘要：

  Various nitromethylene derivatives were synthesized regioselectively. Compounds 8a-f were obtained by the reaction of 1-((5-chloropyridin-2-yl)methyl)-2-(nitromethylene)-octahydro-1H-cyclopenta[d]pyrimidine (3) with primary amines and formaldehyde. The synthesized compounds were identified by H-1 NMR, HRMS (EI), and IR, and preliminary bioassays indicated that most of them showed moderate insecticidal activities against Aphis craccivora. The relationship between hydrophobicity and biological activity was also discussed.

  DOI：

  10.1021/jf062845l

文献信息

• Syntheses and Biological Activities of Octahydro-1<i>H</i>-cyclopenta[<i>d</i>]pyrimidine Derivatives
  作者：Zhongzhen Tian、Zhaoxing Jiang、Zhong Li、Gonghua Song、Qingchun Huang

  DOI：10.1021/jf062845l

  日期：2007.1.1

  Various nitromethylene derivatives were synthesized regioselectively. Compounds 8a-f were obtained by the reaction of 1-((5-chloropyridin-2-yl)methyl)-2-(nitromethylene)-octahydro-1H-cyclopenta[d]pyrimidine (3) with primary amines and formaldehyde. The synthesized compounds were identified by H-1 NMR, HRMS (EI), and IR, and preliminary bioassays indicated that most of them showed moderate insecticidal activities against Aphis craccivora. The relationship between hydrophobicity and biological activity was also discussed.