benzyl (2S)-1-[3-(dimethylamino)-3-oxopropanoyl]pyrrolidine-2-carboxylate | 194224-01-6

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: benzyl (2S)-1-[3-(dimethylamino)-3-oxopropanoyl]pyrrolidine-2-carboxylate
• CAS: 194224-01-6
• 化学式: C₁₇H₂₂N₂O₄
• 分子量: 318.373
• InChiKey: YEUODOKUXKUACV-AWEZNQCLSA-N

物化性质

• 沸点：
  497.1±45.0 °C(Predicted)
• 密度：
  1.209±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  23
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  66.9
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  benzyl (2S)-1-[3-(dimethylamino)-3-oxopropanoyl]pyrrolidine-2-carboxylate 在 palladium on activated charcoal 4-二甲氨基吡啶 、 氢气 、 N,N'-二环己基碳二亚胺 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 反应 28.0h， 生成 (S)-1-(2-Dimethylcarbamoyl-acetyl)-pyrrolidine-2-carboxylic acid [(acetylamino-methyl)-carbamoyl]-methyl ester
  参考文献：
  名称：

  Secondary Effects in Flexible Hydrogen Bonding Networks

  摘要：

  Extension of Jorgensen's secondary interaction hypothesis to conformationally flexible systems has been examined. The results indicate that secondary interactions between covalently adjacent hydrogen bonding groups are as important as secondary interactions between hydrogen bonding groups brought together by the primary interactions. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0040-4020(97)00333-5
• 作为产物：
  描述：

  Boc-L-proline benzyl ester 在 盐酸 、 4-二甲氨基吡啶 、 三乙胺 、 N,N'-二环己基碳二亚胺 作用下， 以 1,4-二氧六环 、 二氯甲烷 为溶剂， 反应 8.0h， 生成 benzyl (2S)-1-[3-(dimethylamino)-3-oxopropanoyl]pyrrolidine-2-carboxylate
  参考文献：
  名称：

  Secondary Effects in Flexible Hydrogen Bonding Networks

  摘要：

  Extension of Jorgensen's secondary interaction hypothesis to conformationally flexible systems has been examined. The results indicate that secondary interactions between covalently adjacent hydrogen bonding groups are as important as secondary interactions between hydrogen bonding groups brought together by the primary interactions. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0040-4020(97)00333-5

文献信息

• Secondary Effects in Flexible Hydrogen Bonding Networks
  作者：Robb R Gardner、Samuel H Gellman

  DOI：10.1016/s0040-4020(97)00333-5

  日期：1997.7

  Extension of Jorgensen's secondary interaction hypothesis to conformationally flexible systems has been examined. The results indicate that secondary interactions between covalently adjacent hydrogen bonding groups are as important as secondary interactions between hydrogen bonding groups brought together by the primary interactions. (C) 1997 Elsevier Science Ltd.