5-[((E)-6,6-Dimethyl-hept-2-en-4-ynyl)-propyl-amino]-3,4-dihydro-1H-quinolin-2-one

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: 5-[((E)-6,6-Dimethyl-hept-2-en-4-ynyl)-propyl-amino]-3,4-dihydro-1H-quinolin-2-one
• 英文别名: 2(1H)-Quinolinone, 5-[[(2E)-6,6-dimethyl-2-hepten-4-ynyl]propylamino]-3,4-dihydro-；5-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-propylamino]-3,4-dihydro-1H-quinolin-2-one
• 化学式: C₂₁H₂₈N₂O
• 分子量: 324.466
• InChiKey: VFIRXLCSXJPLRU-SOFGYWHQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  24
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  32.3
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  2,6-二硝基苯甲醛 在 palladium hydroxide - carbon 氢气 、 sodium cyanoborohydride 、 potassium carbonate 、 溶剂黄146 作用下， 以 甲醇 、 N,N-二甲基甲酰胺 、 苯 为溶剂， 生成 5-[((E)-6,6-Dimethyl-hept-2-en-4-ynyl)-propyl-amino]-3,4-dihydro-1H-quinolin-2-one
  参考文献：
  名称：

  Synthesis and structure–activity relationships of novel fungal chitin synthase inhibitors

  摘要：

  A novel Candida albicans chitin synthase 1 (CaChs1) inhibitor, RO-41-0986 (1) was discovered by random screening. Systematic modification led to the identification of a highly potent CaChs1 inhibitor, RO-09-3024 (2), having strong antifungal activity against Candida spp. in vitro. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00257-2

文献信息

• Synthesis and structure–activity relationships of novel fungal chitin synthase inhibitors
  作者：Kazunao Masubuchi、Mikio Taniguchi、Isao Umeda、Kazuo Hattori、Hitomi Suda、Yasunori Kohchi、Yoshiaki Isshiki、Toshiya Sakai、Masami Kohchi、Michio Shirai、Hisafumi Okabe、Masayuki Sudoh、Toshikazu Yamazaki、Nobuo Shimma

  DOI：10.1016/s0960-894x(00)00257-2

  日期：2000.7

  A novel Candida albicans chitin synthase 1 (CaChs1) inhibitor, RO-41-0986 (1) was discovered by random screening. Systematic modification led to the identification of a highly potent CaChs1 inhibitor, RO-09-3024 (2), having strong antifungal activity against Candida spp. in vitro. (C) 2000 Elsevier Science Ltd. All rights reserved.