(R)-N-butyryl propranolol | 149874-40-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: (R)-N-butyryl propranolol
• 英文别名: N-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-N-propan-2-ylbutanamide
• CAS: 149874-40-8
• 化学式: C₂₀H₂₇NO₃
• 分子量: 329.439
• InChiKey: IUULJBCHJOEZRG-QGZVFWFLSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  24
• 可旋转键数：
  8
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  49.8
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  (R)-N-butyryl propranolol 生成 盐酸普萘洛尔
  参考文献：
  名称：

  Biocatalytic resolution of DL-propranolol. A successful example of computer-aided substrate design

  摘要：

  An approach entailing computer-aided substrate design was taken to develop biocatalytic resolution of racemic propranolol. This strategy provided useful insight into potential steric factors within the substrate, which might be crucial to the catalytic turnover and enantiomeric selection.

  DOI：

  10.1016/s0040-4020(01)90157-7
• 作为产物：
  描述：

  N-[2-Hydroxy-3-(naphthalen-1-yloxy)-propyl]-N-isopropyl-butyramide 在 4-二甲氨基吡啶 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 12.0h， 生成 (R)-N-butyryl propranolol
  参考文献：
  名称：

  Biocatalytic resolution of DL-propranolol. A successful example of computer-aided substrate design

  摘要：

  An approach entailing computer-aided substrate design was taken to develop biocatalytic resolution of racemic propranolol. This strategy provided useful insight into potential steric factors within the substrate, which might be crucial to the catalytic turnover and enantiomeric selection.

  DOI：

  10.1016/s0040-4020(01)90157-7

文献信息

• Biocatalytic resolution of DL-propranolol. A successful example of computer-aided substrate design
  作者：Ching-Shih Chen、Da-Ming Gou、Woan-Ru Shieh、Yeuk-Chuen Liu

  DOI：10.1016/s0040-4020(01)90157-7

  日期：1993.4

  An approach entailing computer-aided substrate design was taken to develop biocatalytic resolution of racemic propranolol. This strategy provided useful insight into potential steric factors within the substrate, which might be crucial to the catalytic turnover and enantiomeric selection.