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

• Methods for binding agents to b-amyloid plaques
  申请人：Barrio R. Jorge

  公开号：US20070053831A1

  公开（公告）日：2007-03-08

  A method for labeling structures, such as β-amyloid plaques and neurofibrillary tangles, in vivo or in vitro, is provided and comprises contacting brain tissue with one or more compounds, preferably radiolabeled for detection by positron emission tomography (PET).

  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。
• [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