| 161451-73-6

• 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
• CAS: 161451-73-6
• 化学式: C₅₄H₇₅N₁₅O₁₁
• 分子量: 1110.28
• InChiKey: WGMVODDYSNJRCG-FAIXQHPJSA-N

物化性质

• 沸点：
  1251.6±65.0 °C(predicted)
• 密度：
  1.32±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  80.0
• 可旋转键数：
  26.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  327.93
• 氢给体数：
  9.0
• 氢受体数：
  16.0

反应信息

• 作为反应物：
  描述：

  以 三氟乙酸 为溶剂， 生成 6-[(2-aminoethylamino)methyl]-N-[(2S)-1-[[4-[3-[[4-[[4-[[4-(butanoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylamino]-4-oxobutyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyridine-2-carboxamide
  参考文献：
  名称：

  Design and synthesis of DNA cleaving bleomycin models: 1,2-trans-disubstituted cyclopropane units as novel linkers

  摘要：

  The design and synthesis of 1a - e functional models for bleomycin are described in which AMPHIS, a metal-complexing model of bleomycin, and a distamycin moiety are connected with a series of linkers. Studies on the rates of DNA breakage and a mobility assay of DNA cleavage ability show that trans-1,2-disubstituted cyclopropane units are the best linkers amongst those examined.

  DOI：

  10.1016/s0040-4039(00)73490-3
• 作为产物：
  描述：

  (3-{4-[(S)-2-[(6-{[tert-Butoxycarbonyl-(2-tert-butoxycarbonylamino-ethyl)-amino]-methyl}-pyridine-2-carbonyl)-amino]-3-(1H-imidazol-4-yl)-propionylamino]-butyrylamino}-propyl)-carbamic acid benzyl ester 在 palladium on activated charcoal 氢气 、 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 四氢呋喃 、 甲醇 、 氯仿 为溶剂， 生成
  参考文献：
  名称：

  Design and synthesis of DNA cleaving bleomycin models: 1,2-trans-disubstituted cyclopropane units as novel linkers

  摘要：

  The design and synthesis of 1a - e functional models for bleomycin are described in which AMPHIS, a metal-complexing model of bleomycin, and a distamycin moiety are connected with a series of linkers. Studies on the rates of DNA breakage and a mobility assay of DNA cleavage ability show that trans-1,2-disubstituted cyclopropane units are the best linkers amongst those examined.

  DOI：

  10.1016/s0040-4039(00)73490-3