2-Benzyl-2-aza-spiro[4.5]decane-4-carboxylic acid | 748118-43-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 氮杂螺癸烷衍生物
• 英文名称: 2-Benzyl-2-aza-spiro[4.5]decane-4-carboxylic acid
• 英文别名: 2-benzyl-2-azoniaspiro[4.5]decane-4-carboxylate
• CAS: 748118-43-6
• 化学式: C₁₇H₂₃NO₂
• 分子量: 273.375
• InChiKey: HLDDPQMBELFWBU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  20
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.59
• 拓扑面积：
  40.5
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-Benzyl-2-aza-spiro[4.5]decane-4-carboxylic acid 在 palladium dihydroxide 吡啶 、 sodium hydroxide 、 草酰氯 、 氢气 、 乙酰氯 作用下， 以 1,4-二氧六环 、 甲醇 、 二氯甲烷 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 83.5h， 生成
  参考文献：
  名称：

  An in vitro investigation into conformational aspects of gabapentin

  摘要：

  Conformational analysis of constrained cyclohexane systems was pioneered fifty years ago by Barton and Hassel. We now report an investigation based on a conformational analysis of a number of novel cyclohexane based Gabapentin analogues coupled with their in vitro evaluation at the Gabapentin binding site. These data are used to propose a possible binding conformation for Gabapentin. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(99)00023-1
• 作为产物：
  描述：

  N-苄基甘氨酸盐酸盐 在 盐酸 、 三乙胺 作用下， 以 苯 为溶剂， 反应 2.0h， 生成 2-Benzyl-2-aza-spiro[4.5]decane-4-carboxylic acid
  参考文献：
  名称：

  An in vitro investigation into conformational aspects of gabapentin

  摘要：

  Conformational analysis of constrained cyclohexane systems was pioneered fifty years ago by Barton and Hassel. We now report an investigation based on a conformational analysis of a number of novel cyclohexane based Gabapentin analogues coupled with their in vitro evaluation at the Gabapentin binding site. These data are used to propose a possible binding conformation for Gabapentin. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(99)00023-1

文献信息

• An in vitro investigation into conformational aspects of gabapentin
  作者：Justin S. Bryans、David C. Horwell、Giles S. Ratcliffe、Jean-Marie Receveur、J.Ronald Rubin

  DOI：10.1016/s0968-0896(99)00023-1

  日期：1999.5

  Conformational analysis of constrained cyclohexane systems was pioneered fifty years ago by Barton and Hassel. We now report an investigation based on a conformational analysis of a number of novel cyclohexane based Gabapentin analogues coupled with their in vitro evaluation at the Gabapentin binding site. These data are used to propose a possible binding conformation for Gabapentin. (C) 1999 Elsevier Science Ltd. All rights reserved.