(1r,3R,4S)-3,4-dimethyl-1-(nitromethyl)cyclopentyl acetate | 1207630-09-8

• 分子结构分类: 有机化合物 - 有机1,3-偶极化合物 - 烯丙基型1,3-偶极有机化合物
• 英文名称: (1r,3R,4S)-3,4-dimethyl-1-(nitromethyl)cyclopentyl acetate
• CAS: 1207630-09-8
• 化学式: C₁₀H₁₇NO₄
• 分子量: 215.249
• InChiKey: XCBWBVVGFFXYFM-MBTKJCJQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.63
• 重原子数：
  15.0
• 可旋转键数：
  3.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.9
• 拓扑面积：
  69.44
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  (1r,3R,4S)-3,4-dimethyl-1-(nitromethyl)cyclopentyl acetate 在 potassium hydroxide 作用下， 以 甲醇 为溶剂， 以53%的产率得到(1R,2S,Z)-1,2-dimethyl-4-(nitromethylene)cyclopentane
  参考文献：
  名称：

  Synthesis and in vivo evaluation of 3,4-disubstituted gababutins

  摘要：

  A range of 3,4-alkylated five-membered ring derivatives of gabapentin were synthesised. One compound (21) had an excellent level of potency against alpha(2)delta and was pro. led in in vivo models of pain and anxiety. (c) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.10.121
• 作为产物：
  描述：

  (1r,3R,4S)-3,4-dimethyl-1-(nitromethyl)cyclopentan-1-ol 、 乙酸酐 在 硫酸 作用下， 以98%的产率得到(1r,3R,4S)-3,4-dimethyl-1-(nitromethyl)cyclopentyl acetate
  参考文献：
  名称：

  Synthesis and in vivo evaluation of 3,4-disubstituted gababutins

  摘要：

  A range of 3,4-alkylated five-membered ring derivatives of gabapentin were synthesised. One compound (21) had an excellent level of potency against alpha(2)delta and was pro. led in in vivo models of pain and anxiety. (c) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.10.121