| 502626-23-5

• CAS: 502626-23-5
• 化学式: C₄₇H₅₂Cl₃NO₁₅
• 分子量: 977.287
• InChiKey: HDUQDDGPFJLQIP-FTCBEXCOSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.14
• 重原子数：
  66.0
• 可旋转键数：
  11.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  227.36
• 氢给体数：
  3.0
• 氢受体数：
  15.0

反应信息

• 作为反应物：
  描述：

  在 乙酸铵 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 以24 mg的产率得到3'-N-cyclobutanecarbonyl-3'-N-debenzoylpaclitaxel
  参考文献：
  名称：

  Structure–activity relationship study at the 3′-N-position of paclitaxel: synthesis and biological evaluation of 3′-N-acyl-paclitaxel analogues

  摘要：

  A series of 3'-N-acyl-paclitaxel analogues la-v were synthesized and their cytotoxicities in vitro against several human tumor cell lines examined. It has been shown that distinct correlation between activity and N-acyl-substituent. The appropriate size of N-acyl group was indispensable for cytotoxicity, and moreover, the presence of beta-substituted conjugated double and triple bond to N-carbonyl generally resulted in increase of cytotoxicities. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(02)00218-3
• 作为产物：
  描述：

  7-trichloroacetylbaccatin III 在 吡啶 、 盐酸 、 N,N'-二环己基碳二亚胺 作用下， 以 甲苯 为溶剂， 反应 2.0h， 生成
  参考文献：
  名称：

  Structure–activity relationship study at the 3′-N-position of paclitaxel: synthesis and biological evaluation of 3′-N-acyl-paclitaxel analogues

  摘要：

  A series of 3'-N-acyl-paclitaxel analogues la-v were synthesized and their cytotoxicities in vitro against several human tumor cell lines examined. It has been shown that distinct correlation between activity and N-acyl-substituent. The appropriate size of N-acyl group was indispensable for cytotoxicity, and moreover, the presence of beta-substituted conjugated double and triple bond to N-carbonyl generally resulted in increase of cytotoxicities. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(02)00218-3