1-[6-(ethyl-2-[(8-{3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]-propyl}-1-oxo-4-phenyl-2,4,8-triazaspiro[4.5]dec-2-yl)]-ethylamino)-2-naphthyl]-1-ethanone | 214461-01-5

• 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: 1-[6-(ethyl-2-[(8-{3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]-propyl}-1-oxo-4-phenyl-2,4,8-triazaspiro[4.5]dec-2-yl)]-ethylamino)-2-naphthyl]-1-ethanone
• 英文别名: 3-[2-[(6-Acetylnaphthalen-2-yl)-ethylamino]ethyl]-8-[3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• CAS: 214461-01-5
• 化学式: C₄₁H₄₇FN₄O₄
• 分子量: 678.847
• InChiKey: SXBBLUBMWFNKCY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.7
• 重原子数：
  50
• 可旋转键数：
  12
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  65.6
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  丙二腈 、 1-[6-(ethyl-2-[(8-{3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]-propyl}-1-oxo-4-phenyl-2,4,8-triazaspiro[4.5]dec-2-yl)]-ethylamino)-2-naphthyl]-1-ethanone 在 吡啶 作用下， 反应 24.0h， 以97%的产率得到2-[1-(6-{ethyl-[2-(8-{3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]-propyl}-1-oxo-4-phenyl-2,4,8-triazaspiro[4,5]dec-2-yl)-ethyl]-amino}-2-naphthyl)-ethylidene]-malononitrile
  参考文献：
  名称：

  Methods for binding agents to b-amyloid plaques

  摘要：

  提供了一种用于在体内或体外标记结构（如β-淀粉样斑块和神经原纤维缠结）的方法，包括将大脑组织与一个或多个化合物接触，最好是用正电子发射断层扫描（PET）检测的放射性标记。

  公开号：

  US20070053831A1
• 作为产物：
  描述：

  6-甲氧基-2-乙酰萘 在 盐酸 、 sodium hydroxide 、 sodium hydrogen sulfate 、 四丁基硫酸氢铵 作用下， 以 吡啶 、 二氯甲烷 、 水 、 甲苯 为溶剂， 反应 123.0h， 生成 1-[6-(ethyl-2-[(8-{3-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]-propyl}-1-oxo-4-phenyl-2,4,8-triazaspiro[4.5]dec-2-yl)]-ethylamino)-2-naphthyl]-1-ethanone
  参考文献：
  名称：

  Novel Fluorescent Reactive Dyes as Intermediates for the Preparation of UV and Vis Wavelength Fluorescent Probes

  摘要：

  DOI：

  10.1007/pl00013476

文献信息

• [EN] METHODS FOR LABELING beta -AMYLOID PLAQUES AND NEUROFIBRILLARY TANGLES<br/>[FR] PROCEDE DE MARQUAGE POUR PLAQUES BETA-AMYLOIDE ET DEGENERESCENCE NEUROFIBRILLAIRE
  申请人：UNIV CALIFORNIA

  公开号：WO2000010614A1

  公开（公告）日：2000-03-02

  A method for labeling β-amyloid plaques and neurofibrillary tangles in vivo and in vitro, comprises contacting a compound of formula (I) with mammalian tissue. In formula (I), R1 is selected from the group consisting of -C(O)-alkyl, -C(O)-alkylenyl-R4, -C(O)O-alkyl, -C(O)O-alkylenyl-R4, -C=C(CN)2-alkyl, -C=C(CN)2-alkylenyl-R4, (a), (b) and (c); R4 is a radical selected from the group consisting of alkyl, substituted alkyl, aryl and substituted aryl; R5 is a radical selected from the group consisting of -NH2, -OH, -SH, -NH-alkyl, -NHR4, -NH-alkylenyl-R4, -O-alkyl, -O-alkylenyl-R4, -S-alkyl, and S-alkylenyl-R4; R6 is a radical selected from the group consisting of -CN, -COOH, -C(O)O-alkyl, -C(O)O-alkylenyl-R4, -C(O)alkyl, -C(O)-alkylenyl-R4, -C(O)-halogen, -C(O)NH2 -C(O)NH-alkyl, -C(O)NH-alkylenyl-R4; R7 is a radical selected from the group consisting of O, NH, and S; and R8 is N, O or S. R2 and R3 are each independently selected from the group consisting of alkyl and alkylenyl-R10, wherein R10 is selected from the group consisting of -OH, -OTs, halogen, spiperone, spiperone ketal and spiperone-3-yl. Alternatively, R2 and R3 together form a heterocyclic ring, optionally substituted with at least one radical selected from the group consisting of alkyl, alkoxy, OH, OTs, halogen, alkylenyl-R10, carbonyl, spiperone, spiperone ketal and spiperone-3-yl. In the compounds of formula (I), one or more of the hydrogen, halogen or carbon atoms can, optionally, be replaced with a radiolabel.

  一种用于体内和体外标记β淀粉样斑块和神经原纤维缠结的方法，包括将式(I)的化合物与哺乳动物组织接触。在式(I)中，R1选自由-C(O)-烷基、-C(O)-亚烷基-R4、-C(O)O-烷基、-C(O)O-亚烷基-R4、-C=C(CN)2-烷基、-C=C(CN)2-亚烷基-R4、(a)、(b)和(c)的群；R4是选自烷基、取代烷基、芳基和取代芳基的基团；R5是选自-NH2、-OH、-SH、-NH-烷基、-NHR4、-NH-亚烷基-R4、-O-烷基、-O-亚烷基-R4、-S-烷基和-S-亚烷基-R4的基团；R6是选自-CN、-COOH、-C(O)O-烷基、-C(O)O-亚烷基-R4、-C(O)烷基、-C(O)-亚烷基-R4、-C(O)-卤素、-C(O)NH2、-C(O)NH-烷基、-C(O)NH-亚烷基-R4的基团；R7是选自O、NH和S的基团；R8是N、O或S。R2和R3各自独立地选自烷基和亚烷基-R10，其中R10选自-OH、-OTs、卤素、司匹仑、司匹仑缩醛和司匹仑-3-基。或者，R2和R3共同形成一个杂环环，可选地用至少一个选自烷基、烷氧基、OH、OTs、卤素、亚烷基-R10、羰基、司匹仑、司匹仑缩醛和司匹仑-3-基的基团取代。在式(I)的化合物中，氢、卤素或碳原子中的一个或多个可以选择性地被放射性标记所取代。
• Compositions for labeling beta-amyloid plaques and neurofibrillary tangles
  申请人：——

  公开号：US20040072371A1

  公开（公告）日：2004-04-15

  Compositions useful for labeling &bgr;-amyloid plaques and neurofibrillary tangles are provided. The compositions comprises compounds of formula (I): 1 wherein R 1 is selected from the group consisting of —C(O)-alkyl, —C(O)-alkylenyl-R 4 , —C(O)O-alkyl, —C(O)O-alkylenyl-R 4 , —C═C(CN) 2 -alkyl, —C═C(CN) 2 -alkylenyl-R 4 , 2 wherein R 4 is a radical selected from the group consisting of alkyl, substituted alkyl, aryl and substituted aryl; R 5 is a radical selected from the group consisting of —NH 2 , —OH, —SH, —NH-alkyl, —NHR 4 , —NH-alkylenyl-R 4 , —O-alkyl, —O-alkylenyl-R 4 , —S-alkyl, and —S-alkylenyl-R 4 ; R 6 is a radical selected from the group consisting of —CN, —COOH, —C(O)O-alkyl, —C(O)O-alkylenyl-R 4 , —C(O)-alkyl, —C(O)-alkylenyl-R 4 , —C(O)-halogen, —C(O)NH-alkyl, —C(O)NH-alkylenyl-R 4 and —C(O)NH 2 ; R 7 is a radical selected from the group consisting of O, NH, and S; and R 8 is N, O or S; and R 2 is selected from the group consisting of alkyl and alkylenyl-R 10 and R 3 is alkylenyl-R 10 , wherein R 10 is selected from the group consisting of —OH, —OTs, halogen, spiperone, spiperone ketal, and spiperone-3-yl, or R 2 and R 3 together form a heterocyclic ring, optionally substituted with at least one radical selected from the group consisting of alkyl, alkoxy, OH, OTs, halogen, alkyl-R 10 , carbonyl, spiperone, spiperone ketal and spiperone-3-yl, and further wherein one or more of the hydrogen, halogen or carbon atoms are optionally replaced with a radiolabel.

  提供了用于标记&bgr;-淀粉样斑块和神经原纤维缠结的组合物。该组合物包括以下化合物(I)：1其中R1选自由—C(O)-烷基，—C(O)-烷基烯基-R4，—C(O)O-烷基，—C(O)O-烷基烯基-R4，—C═C(CN)2-烷基，—C═C(CN)2-烷基烯基-R4，2其中R4选自烷基，取代烷基，芳基和取代芳基中的一种基团；R5选自—NH2，—OH，—SH，—NH-烷基，—NHR4，—NH-烷基烯基-R4，—O-烷基，—O-烷基烯基-R4，—S-烷基和—S-烷基烯基-R4中的一种基团；R6选自—CN，—COOH，—C(O)O-烷基，—C(O)O-烷基烯基-R4，—C(O)-烷基，—C(O)-烷基烯基-R4，—C(O)-卤素，—C(O)NH-烷基，—C(O)NH-烷基烯基-R4和—C(O)NH2中的一种基团；R7选自O，NH和S；R8为N，O或S；R2选自烷基和烷基烯基-R10，R3为烷基烯基-R10，其中R10选自—OH，—OTs，卤素，斯皮罗隆，斯皮罗隆酮，和斯皮罗隆-3-基，或R2和R3一起形成一个杂环环，可选地取代至少一个选自烷基，烷氧基，OH，OTs，卤素，烷基-R10，羰基，斯皮罗隆，斯皮罗隆酮和斯皮罗隆-3-基的基团，进一步其中一个或多个氢，卤素或碳原子可选择用放射性标记取代。
• METHODS FOR LABELING BETA-AMYLOID PLAQUES AND NEUROFIBRILLARY TANGLES
  申请人：REGENTS OF THE UNIVERSITY OF CALIFORNIA

  公开号：EP1105163A1

  公开（公告）日：2001-06-13
• EP1105163A4
  申请人：——

  公开号：EP1105163A4

  公开（公告）日：2003-05-02
• METHODS FOR BINDING AGENTS TO BETA-AMYLOID PLAQUES
  申请人：The Regents of the University of California

  公开号：EP1624900A2

  公开（公告）日：2006-02-15