(S)-1-((5S,6R,7R,8S,9S)-8-azido-7-(3,3-dimethylureido)-6-hydroxy-2,2,6-trimethyl-9-(phenylamino)-1,3-dioxaspiro[4.4]nonan-7-yl)ethyl 4-methoxybenzoate | 1428763-09-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: (S)-1-((5S,6R,7R,8S,9S)-8-azido-7-(3,3-dimethylureido)-6-hydroxy-2,2,6-trimethyl-9-(phenylamino)-1,3-dioxaspiro[4.4]nonan-7-yl)ethyl 4-methoxybenzoate
• CAS: 1428763-09-0
• 化学式: C₂₉H₃₈N₆O₇
• 分子量: 582.657
• InChiKey: BTMKGVVLUZOUKV-WKIAQCPXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  42.0
• 可旋转键数：
  8.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.52
• 拓扑面积：
  167.35
• 氢给体数：
  3.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  (S)-1-((5S,6R,7R,8S,9S)-8-azido-7-(3,3-dimethylureido)-6-hydroxy-2,2,6-trimethyl-9-(phenylamino)-1,3-dioxaspiro[4.4]nonan-7-yl)ethyl 4-methoxybenzoate 在 二异丁基氢化铝 、 三氟乙酸 作用下， 以 二氯甲烷 、 水 、 乙腈 为溶剂， 反应 3.0h， 生成 3-((1R,2R,3S,4S,5S)-5-azido-2,3-dihydroxy-1-((S)-1-hydroxyethyl)-3-(hydroxymethyl)-2-methyl-4-(phenylamino)cyclopentyl)-1,1-dimethylurea
  参考文献：
  名称：

  Probing functional diversity in pactamycin toward antibiotic, antitumor, and antiprotozoal activity

  摘要：

  A total of eight new analogs of pactamycin were prepared and tested alongside pactamycin and three of its natural congeners for antibacterial, anticancer, and antiprotozoal activities. The present study highlights the effects of changing the urea and aniline groups especially with regard to anticancer and antiprotozoal activities. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2013.01.037
• 作为产物：
  描述：

  (S)-1-((1R,2R,3S,4S,5S)-1-amino-5-azido-2,3-dihydroxy-3-(hydroxymethyl)-2-methyl-4-(phenylamino)cyclopentyl)ethyl 4-methoxybenzoate 在 camphor-10-sulfonic acid 、 甲烷 、 三乙胺 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 1.0h， 生成 (S)-1-((5S,6R,7R,8S,9S)-8-azido-7-(3,3-dimethylureido)-6-hydroxy-2,2,6-trimethyl-9-(phenylamino)-1,3-dioxaspiro[4.4]nonan-7-yl)ethyl 4-methoxybenzoate
  参考文献：
  名称：

  Probing functional diversity in pactamycin toward antibiotic, antitumor, and antiprotozoal activity

  摘要：

  A total of eight new analogs of pactamycin were prepared and tested alongside pactamycin and three of its natural congeners for antibacterial, anticancer, and antiprotozoal activities. The present study highlights the effects of changing the urea and aniline groups especially with regard to anticancer and antiprotozoal activities. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2013.01.037