ethyl 2-[(1S,3R)-1-benzyl-3-methylcyclopentyl]-2-cyanoacetate | 1207863-41-9

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: ethyl 2-[(1S,3R)-1-benzyl-3-methylcyclopentyl]-2-cyanoacetate
• CAS: 1207863-41-9
• 化学式: C₁₈H₂₃NO₂
• 分子量: 285.386
• InChiKey: BAVCVJKQMMZMPZ-ZRFIFAGDSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  21
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  50.1
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  ethyl 2-[(1S,3R)-1-benzyl-3-methylcyclopentyl]-2-cyanoacetate 在 乙二醇 、 potassium hydroxide 作用下， 生成 ((1S,3R)-1-benzyl-3-methyl-cyclopentyl)-acetic acid 、
  参考文献：
  名称：

  Synthesis and in vivo evaluation of 3-substituted gababutins

  摘要：

  A range of 3-alkylated five-membered ring derivatives of Gabapentin were synthesized and several were found to have good levels of potency against the alpha 2 delta calcium subunit of a voltage-gated calcium channel. Two compounds were pro. led in in vivo models of pain and anxiety. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.10.089
• 作为产物：
  描述：

  ethyl 2-cyano-2-[(3R)-3-methylcyclopentylidene]acetate 、 苄基氯化镁 以 四氢呋喃 为溶剂， 以94%的产率得到ethyl 2-[(1S,3R)-1-benzyl-3-methylcyclopentyl]-2-cyanoacetate
  参考文献：
  名称：

  Synthesis and in vivo evaluation of 3-substituted gababutins

  摘要：

  A range of 3-alkylated five-membered ring derivatives of Gabapentin were synthesized and several were found to have good levels of potency against the alpha 2 delta calcium subunit of a voltage-gated calcium channel. Two compounds were pro. led in in vivo models of pain and anxiety. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.10.089

文献信息

• Synthesis and in vivo evaluation of 3-substituted gababutins
  作者：David C. Blakemore、Justin S. Bryans、Pauline Carnell、Nicola E.A. Chessum、Mark J. Field、Natasha Kinsella、Jack K. Kinsora、Simon A. Osborne、Sophie C. Williams

  DOI：10.1016/j.bmcl.2009.10.089

  日期：2010.1

  A range of 3-alkylated five-membered ring derivatives of Gabapentin were synthesized and several were found to have good levels of potency against the alpha 2 delta calcium subunit of a voltage-gated calcium channel. Two compounds were pro. led in in vivo models of pain and anxiety. (C) 2009 Elsevier Ltd. All rights reserved.