1-(tert-Butoxycarbonylamino-methyl)-cyclohexanecarboxylic acid (S)-1-allyloxycarbonyl-3-methyl-butyl ester | 204514-17-0

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: 1-(tert-Butoxycarbonylamino-methyl)-cyclohexanecarboxylic acid (S)-1-allyloxycarbonyl-3-methyl-butyl ester
• CAS: 204514-17-0
• 化学式: C₂₂H₃₇NO₆
• 分子量: 411.539
• InChiKey: BXRJFGOVJZSIIZ-KRWDZBQOSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.15
• 重原子数：
  29.0
• 可旋转键数：
  9.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.77
• 拓扑面积：
  90.93
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  1-(tert-Butoxycarbonylamino-methyl)-cyclohexanecarboxylic acid (S)-1-allyloxycarbonyl-3-methyl-butyl ester 在 吗啉 、 4-二甲氨基吡啶 、 四(三苯基膦)钯 、 N,N'-二环己基碳二亚胺 、 三氟乙酸 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 生成 1-Aminomethyl-cyclohexanecarboxylic acid (S)-1-((E)-(1S,2R)-1-{(E)-3-[(R)-2-(3-chloro-4-methoxy-phenyl)-1-(2,2,2-trichloro-ethoxycarbonyl)-ethylcarbamoyl]-allyl}-2-methyl-4-phenyl-but-3-enyloxycarbonyl)-3-methyl-butyl ester
  参考文献：
  名称：

  Synthesis and biological evaluation of cryptophycin analogs with substitution at C-6 (fragment C region)

  摘要：

  Analogs of the antitumor agents cryptophycins 1 and 8 with dialkyl substitution at C-6 (fragment C) were synthesized and evaluated for in vitro cytotoxicity against human leukemia cells (CCRF-CEM). The activity of these analogs decreased as the size of the substituents at C-6 increased. The C-6 spirocylopropyl compound (2g) was highly potent in vitro and showed excellent antitumor activity in animal models. (C) 1999 Elsevier Science Ltd. ALI rights reserved.

  DOI：

  10.1016/s0960-894x(98)00748-3
• 作为产物：
  描述：

  1-(氨基甲基)环己烷甲醇 在 ruthenium trichloride 、 sodium hydroxide 、 sodium periodate 、 N,N'-羰基二咪唑 作用下， 以 四氢呋喃 、 四氯化碳 、 水 、 乙腈 为溶剂， 生成 1-(tert-Butoxycarbonylamino-methyl)-cyclohexanecarboxylic acid (S)-1-allyloxycarbonyl-3-methyl-butyl ester
  参考文献：
  名称：

  Synthesis and biological evaluation of cryptophycin analogs with substitution at C-6 (fragment C region)

  摘要：

  Analogs of the antitumor agents cryptophycins 1 and 8 with dialkyl substitution at C-6 (fragment C) were synthesized and evaluated for in vitro cytotoxicity against human leukemia cells (CCRF-CEM). The activity of these analogs decreased as the size of the substituents at C-6 increased. The C-6 spirocylopropyl compound (2g) was highly potent in vitro and showed excellent antitumor activity in animal models. (C) 1999 Elsevier Science Ltd. ALI rights reserved.

  DOI：

  10.1016/s0960-894x(98)00748-3