(S)-(-)-3-(Benzoylamino)thiolane | 144710-44-1

• 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: (S)-(-)-3-(Benzoylamino)thiolane
• 英文别名: (S)-N-(tetrahydrothiophen-3-yl)benzamide；N-[(3S)-thiolan-3-yl]benzamide
• CAS: 144710-44-1
• 化学式: C₁₁H₁₃NOS
• 分子量: 207.296
• InChiKey: DONJDQMILBHKEB-JTQLQIEISA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  54.4
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  (S)-(-)-3-(Benzoylamino)thiolane 在 氢氧化钾 作用下， 反应 48.0h， 生成 (3S)-四氢-3-噻吩胺
  参考文献：
  名称：

  (S)-3-Aminothiolane: A New Chiral Building Block

  摘要：

  甲硫酚[2-氨基-4-(甲硫基)丁-1-醇]转化为(S)-4, 5-二氢-4-[2-(甲硫基)乙基]-2-苯基-1,3-恶唑（1）。通过酸催化 1 的重排，以立体特异的方式得到 (S)-(-)-3-（苯甲酰氨基）四氢噻吩 (2)。标题化合物 3 与相应的 3-羟基四氢噻吩的转化仅在部分反转的情况下进行。

  DOI：

  10.1055/s-1992-26273
• 作为产物：
  描述：

  (S)-4,5-Dihydro-4-<2-(methylthio)ethyl>-2-phenyl-1,3-oxazole 在 盐酸 作用下， 以 溶剂黄146 为溶剂， 反应 96.0h， 以80%的产率得到(S)-(-)-3-(Benzoylamino)thiolane
  参考文献：
  名称：

  (S)-3-Aminothiolane: A New Chiral Building Block

  摘要：

  甲硫酚[2-氨基-4-(甲硫基)丁-1-醇]转化为(S)-4, 5-二氢-4-[2-(甲硫基)乙基]-2-苯基-1,3-恶唑（1）。通过酸催化 1 的重排，以立体特异的方式得到 (S)-(-)-3-（苯甲酰氨基）四氢噻吩 (2)。标题化合物 3 与相应的 3-羟基四氢噻吩的转化仅在部分反转的情况下进行。

  DOI：

  10.1055/s-1992-26273

文献信息

• [EN] ISOXAZOLYL SUBSTITUTED BENZIMIDAZOLES<br/>[FR] BENZIMIDAZOLES SUBSTITUÉS PAR UN ISOXAZOLYLE
  申请人：CELLCENTRIC LTD

  公开号：WO2016170324A1

  公开（公告）日：2016-10-27

  A compound which is a benzimidazolyl isoxazole of formula (I): wherein: R0and R, which are the same or different, are each H or C1-6 alkyl; R9, R9 and R9, which are the same or different, are each H or F; X is -(alkn-, -alk-C(=O)-NR-, -alk-NR-C(=O)- or -alk-C(=O)-; R1 is selected from -S(=O)2R'; a 4- to 6-membered, C-linked heterocyclic group which is unsubstituted or substituted; and an N-linked spiro group of the following formula: R2 and R2', which are the same or different, are each H or C1-6 alkyl, or R2 and R2' form, together with the C atom to which they are attached, a C3-6 cycloalkyl group; R3 and R3, which are the same or different, are each H, C1-6 alkyl, OH or F; R4 is phenyl or a 5- to 12-membered, N-containing heteroaryl group and is unsubstituted or substituted; alk is C1-6 alkylene; R' is C1-6 alkyl; and n is 0 or 1; or a pharmaceutically acceptable salt thereof. The compound has activity in modulating the activity of p300 and/or CBP and is used to treat cancer, particularly prostate cancer.

  一种化合物，是一种具有以下结构的苯并咪唑基异唑烷（I）：其中：R0和R，相同或不同，分别为H或C1-6烷基；R9，R9和R9，相同或不同，分别为H或F；X为-(烷基-，-烷基-C(=O)-NR-，-烷基-NR-C(=O)-或-烷基-C(=O)-；R1从-S(=O)2R'，未取代或取代的4-至6-成员的C-连接的杂环基，以及以下式的N-连接的螺环基中选择：R2和R2'，相同或不同，分别为H或C1-6烷基，或者R2和R2'与它们连接的C原子一起形成C3-6环烷基；R3和R3，相同或不同，分别为H，C1-6烷基，OH或F；R4为苯基或未取代或取代的含氮5-至12-成员的杂芳基；烷基为C1-6烷基；R'为C1-6烷基；n为0或1；或其药用盐。该化合物具有调节p300和/或CBP活性的作用，并用于治疗癌症，特别是前列腺癌。
• Phenyl and Benzodioxinyl Substituted Indazoles Derivatives
  申请人：Berger Markus

  公开号：US20100087489A1

  公开（公告）日：2010-04-08

  A compound of formula Ia: The present invention relates to novel indazolyl derivatives, to pharmaceutical compositions comprising such derivatives, to processes for preparing such novel derivatives and to the use of such derivatives as medicaments

  一种化学式为Ia的化合物：本发明涉及新型吲哚基衍生物，涉及包含这种衍生物的药物组合物，涉及制备这种新型衍生物的方法以及将这种衍生物用作药物的用途。
• PHENYL AND BENZODIOXINYL SUBSTITUTED INDAZOLES DERIVATIVES
  申请人：BAYER PHARMA AKTIENGESELLSCHAFT

  公开号：US20150080434A1

  公开（公告）日：2015-03-19

  A compound of formula Ia: The present invention relates to novel indazolyl derivatives, to pharmaceutical compositions comprising such derivatives, to processes for preparing such novel derivatives and to the use of such derivatives as medicaments

  一种式Ia的化合物：本发明涉及新型吲唑基衍生物，包括这种衍生物的制药组合物，制备这种新型衍生物的方法以及将这种衍生物用作药物的用途。
• Phenyl and benzodioxinyl substituted indazole derivatives
  申请人：Astrazeneca AB

  公开号：EP2620435A1

  公开（公告）日：2013-07-31

  A compound of formula Ia : The present invention relates to novel indazolyl derivatives, to pharmaceutical compositions comprising such derivatives, to processes for preparing such novel derivatives and to the use of such derivatives as medicaments

  式 Ia 的化合物： 本发明涉及新型吲唑基衍生物、含有此类衍生物的药物组合物、制备此类新型衍生物的工艺以及此类衍生物作为药物的用途
• Isoxazolyl substituted benzimidazoles
  申请人：CELLCENTRIC LTD

  公开号：US10118920B2

  公开（公告）日：2018-11-06

  A compound which is a benzimidazolyl isoxazole of formula (I): wherein: R0 and R, which are the same or different, are each H or C1-6 alkyl; R9, R9 and R9, which are the same or different, are each H or F; X is -(alkn-, -alk-C(═O)—NR—, -alk-NR—C(═O)— or -alk-C(═O)—; R1 is selected from —S(═O)2R′; a 4- to 6-membered, C-linked heterocyclic group which is unsubstituted or substituted; and an N-linked spiro group of the following formula: R2 and R2′, which are the same or different, are each H or C1-6 alkyl, or R2 and R2′ form, together with the C atom to which they are attached, a C3-6 cycloalkyl group; R3 and R3, which are the same or different, are each H, C1-6 alkyl, OH or F; R4 is phenyl or a 5- to 12-membered, N-containing heteroaryl group and is unsubstituted or substituted; alk is C1-6 alkylene; R′ is C1-6 alkyl; and n is 0 or 1; or a pharmaceutically acceptable salt thereof. The compound has activity in modulating the activity of p300 and/or CBP and is used to treat cancer, particularly prostate cancer.

  一种化合物，它是式(I)的苯并咪唑基异噁唑： 其中：R0和R（相同或不同）各自是H或C1-6烷基；R9、R9和R9（相同或不同）各自是H或F；X是-(alkn-、-alk-C(═O)-NR-、-alk-NR-C(═O)-或-alk-C(═O)-；R1 选自-S(═O)2R′；未取代或取代的 4 至 6 元 C 链杂环基团；以及下式的 N 联螺基：R2和R2′相同或不同，各自为H或C1-6烷基，或R2和R2′与所连接的C原子一起形成C3-6环烷基；R3和R3相同或不同，各自为H、C1-6烷基、OH或F；R4 是苯基或 5 至 12 元、含 N 的杂芳基，且是未取代或取代的；alk 是 C1-6 亚烷基；R′ 是 C1-6 烷基；n 是 0 或 1；或其药学上可接受的盐。该化合物具有调节 p300 和/或 CBP 活性的活性，可用于治疗癌症，特别是前列腺癌。