(1-bromo-1-isothiocyanato-2,2-dimethyl-propyl)-benzene | 71056-00-3

• 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-bromo-1-isothiocyanato-2,2-dimethyl-propyl)-benzene
• 英文别名: 1-bromo-2,2-dimethyl-1-phenyl-propyl isothiocyanate；(1-Bromo-1-isothiocyanato-2,2-dimethylpropyl)benzene
• CAS: 71056-00-3
• 化学式: C₁₂H₁₄BrNS
• 分子量: 284.22
• InChiKey: RDYNVLVDWDRHIL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.7
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  44.4
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  (1-bromo-1-isothiocyanato-2,2-dimethyl-propyl)-benzene 以 乙醚 、 丙酮 为溶剂， 生成 1-Benzyl-3-[2,2-dimethyl-1-phenyl-prop-(E)-ylidene]-thiourea
  参考文献：
  名称：

  Hussein,A.Q.; Jochims,J.C., Chemische Berichte, 1979, vol. 112, p. 1956 - 1972

  摘要：

  DOI：
• 作为产物：
  描述：

  2,2-二甲基-1-苯丙胺 在 N-溴代丁二酰亚胺(NBS) 、 N,N'-二环己基碳二亚胺 作用下， 生成 (1-bromo-1-isothiocyanato-2,2-dimethyl-propyl)-benzene
  参考文献：
  名称：

  Hussein,A.Q.; Jochims,J.C., Chemische Berichte, 1979, vol. 112, p. 1948 - 1955

  摘要：

  DOI：

文献信息

• [EN] HETEROCYCLIC ASPARTYL PROTEASE INHIBITORS<br/>[FR] INHIBITEURS DE PROTEASE ASPARTYLE HETEROCYCLIQUE
  申请人：SCHERING CORP

  公开号：WO2005058311A1

  公开（公告）日：2005-06-30

  Disclosed are compounds of the formula (I) or a stereoisomer, tautomer, or pharmaceutically acceptable salt or solvate thereof. Also disclosed is the method of inhibiting aspartyl protease, and in particular, the methods of treating cardiovascular diseases, cognitive and neurodegenerative diseases, and the methods of inhibiting of Human Immunodeficiency Virus, plasmepins, cathepsin D and protozoal enzymes. Also disclosed are methods of treating cognitive or neurodegenerative diseases using the compounds of formula (I) in combination with a cholinesterase inhibitor or a muscarinic antagonist.

  本发明揭示了公式（I）的化合物或其立体异构体，互变异构体或药物可接受的盐或溶剂。还揭示了抑制天冬氨酸蛋白酶的方法，特别是治疗心血管疾病、认知和神经退行性疾病的方法，以及抑制人类免疫缺陷病毒、贫血原虫酶、D蛋白酶和原虫酶的方法。还揭示了使用公式（I）的化合物与胆碱酯酶抑制剂或肌动药拮抗剂相结合治疗认知或神经退行性疾病的方法。
• Heterocyclic aspartyl protease inhibitors
  申请人：Zhu Zhaoning

  公开号：US20060111370A1

  公开（公告）日：2006-05-25

  Disclosed are compounds of the formula I or a stereoisomer, tautomer, or pharmaceutically acceptable salt or solvate thereof, wherein W is a bond, —C(═S)—, —S(O)—, —S(O) 2 —, —C(═O)—, —O—, —C(R 6 )(R 7 )—, —N(R 5 )— or —C(═N(R 5 ))—; X is —O—, —N(R 5 )— or —C(R 6 )(R 7 )—; provided that when X is —O—, U is not —O—, —S(O)—, —S(O) 2 —, —C(═O)— or —C(═NR 5 )—; U is a bond, —S(O)—, —S(O) 2 —, —C(O)—, —O—, —P(O)(OR 15 )—, —C(═NR 5 )—, —(C(R 6 )(R 7 )) b — or —N(R 5 )—; wherein b is 1 or 2; provided that when W is —S(O)—, —S(O) 2 —, —O—, or —N(R 5 )—, U is not —S(O)—, —S(O) 2 —, —O—, or —N(R 5 )—; provided that when X is —N(R 5 )— and W is —S(O)—, —S(O) 2 —, —O—, or —N(R 5 )—, then U is not a bond; and R 1 , R 2 , R 3 , R 4 , R 5 , R 6 , and R 7 are as defined in the specification; and pharmaceutical compositions comprising the compounds of formula I. Also disclosed is the method of inhibiting aspartyl protease, and in particular, the methods of treating cardiovascular diseases, cognitive and neurodegenerative diseases, and the methods of inhibiting of Human Immunodeficiency Virus, plasmepins, cathepsin D and protozoal enzymes. Also disclosed are methods of treating cognitive or neurodegenerative diseases using the compounds of formula I in combination with a cholinesterase inhibitor or a muscarinic m 1 agonist or m 2 antagonist.

  公开了公式I的化合物或其立体异构体、互变异构体或药学上可接受的盐或溶剂，其中W为键，—C（═S）—，—S（O）—，—S（O）2—，—C（═O）—，—O—，—C（R6）（R7）—，—N（R5）—或—C（═N（R5））—;X为—O—，—N（R5）—或—C（R6）（R7）—;但是当X为—O—时，U不是—O—，—S（O）—，—S（O）2—，—C（═O）—或—C（═NR5）—;U为键，—S（O）—，—S（O）2—，—C（O）—，—O—，—P（O）（OR15）—，—C（═NR5）—，—（C（R6）（R7））b—或—N（R5）—;其中b为1或2;但是当W为—S（O）—，—S（O）2—，—O—或—N（R5）—时，U不是—S（O）—，—S（O）2—，—O—或—N（R5）—;当X为—N（R5）—且W为—S（O）—，—S（O）2—，—O—或—N（R5）—时，U不是键;R1，R2，R3，R4，R5，R6和R7如规范中所定义;以及包含公式I的化合物的制药组合物。还公开了抑制天冬氨酸蛋白酶的方法，特别是治疗心血管疾病、认知和神经退行性疾病的方法，以及抑制人类免疫缺陷病毒、贫血原虫、溶血酶D和原虫酶的方法。还公开了使用公式I的化合物与胆碱酯酶抑制剂或肌动蛋白m1激动剂或m2拮抗剂相结合治疗认知或神经退行性疾病的方法。
• HETEROCYCLIC ASPARTYL PROTEASE INHIBITORS
  申请人：Zhu Zhaoning

  公开号：US20090258868A1

  公开（公告）日：2009-10-15

  Disclosed are compounds of the formula I or a stereoisomer, tautomer, or pharmaceutically acceptable salt or solvate thereof, wherein W is a bond, —C(═S)—, —S(O)—, —S(O) 2 —, —C(═O)—, —O—, —C(R 6 )(R 7 )—, —N(R 5 )— or —C(═N(R 5 ))—; X is —O—, —N(R 5 )— or —C(R 6 )(R 7 )—; provided that when X is —O—, U is not —O—, —S(O)—, —S(O) 2 —, —C(═O)— or —C(═NR 5 )—; U is a bond, —S(O)—, —S(O) 2 —, —C(O)—, —O—, —P(O)(OR 15 )—, —C(═NR 5 )—, —(C(R 6 )(R 7 )) b — or —N(R 5 )—; wherein b is 1 or 2; provided that when W is —S(O)—, —S(O) 2 —, —O—, or —N(R 5 )—, U is not —S(O)—, —S(O) 2 —, —O—, or —N(R 5 )—; provided that when X is —N(R 5 )— and W is —S(O)—, —S(O) 2 —, —O—, or —N(R 5 )—, then U is not a bond; and R 1 , R 2 , R 3 , R 4 , R 5 , R 6 , and R 7 are as defined in the specification; and pharmaceutical compositions comprising the compounds of formula I. Also disclosed is the method of inhibiting aspartyl protease, and in particular, the methods of treating cardiovascular diseases, cognitive and neurodegenerative diseases, and the methods of inhibiting of Human Immunodeficiency Virus, plasmepins, cathepsin D and protozoal enzymes. Also disclosed are methods of treating cognitive or neurodegenerative diseases using the compounds of formula I in combination with a cholinesterase inhibitor or a muscarinic m 1 agonist or m 2 antagonist.

  本发明涉及公式I的化合物或其立体异构体，互变异构体，或其药学上可接受的盐或溶剂，其中W是键，—C(═S)—，—S(O)—，—S(O)2—，—C(═O)—，—O—，—C(R6)(R7)—，—N(R5)—或—C(═N(R5))—；X是—O—，—N(R5)—或—C(R6)(R7)—；前提是当X为—O—时，U不是—O—，—S(O)—，—S(O)2—，—C(═O)—或—C(═NR5)—；U是键，—S(O)—，—S(O)2—，—C(O)—，—O—，—P(O)(OR15)—，—C(═NR5)—，—(C(R6)(R7))b—或—N(R5)—；其中b为1或2；前提是当W为—S(O)—，—S(O)2—，—O—或—N(R5)—时，U不是—S(O)—，—S(O)2—，—O—或—N(R5)—；前提是当X为—N(R5)—，W为—S(O)—，—S(O)2—，—O—或—N(R5)—时，U不是键；以及R1，R2，R3，R4，R5，R6和R7如规范中所定义的；以及包括公式I的化合物的药物组合物。本发明还涉及抑制天冬氨酸蛋白酶的方法，特别是治疗心血管疾病、认知和神经退行性疾病的方法，以及抑制人类免疫缺陷病毒、质膜蛋白酶、D蛋白酶和原虫酶的方法。本发明还涉及使用公式I的化合物与胆碱酯酶抑制剂或肌动蛋白m1激动剂或m2拮抗剂相结合治疗认知或神经退行性疾病的方法。
• HUSSEIN A. Q.; JOCHIMS J. C., CHEM. BER., 1979, 112, NO 6, 156-1972
  作者：HUSSEIN A. Q.、 JOCHIMS J. C.

  DOI：——

  日期：——
• HUSSEIN A. Q.; JOCHINS J. C., CHEM. BER., 1979, 112, NO 6, 1948-1955
  作者：HUSSEIN A. Q.、 JOCHINS J. C.

  DOI：——

  日期：——