(2-Methyl-butyl)-{3-oxo-3-[7-(2,2,2-trifluoro-acetylamino)-2,3-dihydro-benzo[1,4]dioxin-6-yl]-propyl}-carbamic acid benzyl ester | 256411-80-0

• 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: (2-Methyl-butyl)-{3-oxo-3-[7-(2,2,2-trifluoro-acetylamino)-2,3-dihydro-benzo[1,4]dioxin-6-yl]-propyl}-carbamic acid benzyl ester
• CAS: 256411-80-0
• 化学式: C₂₆H₂₉F₃N₂O₆
• 分子量: 522.521
• InChiKey: MPODNDUKGFKHKM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.22
• 重原子数：
  37.0
• 可旋转键数：
  10.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  94.17
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  (2-Methyl-butyl)-{3-oxo-3-[7-(2,2,2-trifluoro-acetylamino)-2,3-dihydro-benzo[1,4]dioxin-6-yl]-propyl}-carbamic acid benzyl ester 在 palladium on activated charcoal lithium hydroxide 、 氢气 、 对甲苯磺酸 作用下， 以 四氢呋喃 、 甲苯 为溶剂， 生成 Acetic acid;18-ethyl-18-hydroxy-2-[2-(2-methylbutylamino)ethyl]-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione
  参考文献：
  名称：

  Synthesis and in vitro cytotoxicity of hexacyclic camptothecin analogues

  摘要：

  A series of C(7)-N-alkylaminoethyl-C(10), C(11)-methylenedioxy- and ethylenedioxy-camptothecin (3a-g, 4a-h) were prepared. Their syntheses and in vitro cytotoxicity were reported. Among 15 derivatives, 3a and 3b showed more potent cytotoxicity than Camptothecin, especially in CAOV-3 cell line. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(99)00555-7
• 作为产物：
  描述：

  N-(7-Acryloyl-2,3-dihydro-benzo[1,4]dioxin-6-yl)-2,2,2-trifluoro-acetamide 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 生成 (2-Methyl-butyl)-{3-oxo-3-[7-(2,2,2-trifluoro-acetylamino)-2,3-dihydro-benzo[1,4]dioxin-6-yl]-propyl}-carbamic acid benzyl ester
  参考文献：
  名称：

  Synthesis and in vitro cytotoxicity of hexacyclic camptothecin analogues

  摘要：

  A series of C(7)-N-alkylaminoethyl-C(10), C(11)-methylenedioxy- and ethylenedioxy-camptothecin (3a-g, 4a-h) were prepared. Their syntheses and in vitro cytotoxicity were reported. Among 15 derivatives, 3a and 3b showed more potent cytotoxicity than Camptothecin, especially in CAOV-3 cell line. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(99)00555-7