1-[(3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone | 1430064-33-7

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 类固醇和类固醇衍生物
• 英文名称: 1-[(3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• CAS: 1430064-33-7
• 化学式: C₂₂H₃₆O₃
• 分子量: 348.526
• InChiKey: JIWJWZQRCFJBIU-CQZUVULGSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  25
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.95
• 拓扑面积：
  46.5
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  17-hydroxy-19-nor-5α-androstan-3-one 在 盐酸 、 硼烷四氢呋喃络合物 、 potassium tert-butylate 、 碘 、 sodium 、 sodium hydride 、 戴斯-马丁氧化剂 、 pyridinium chlorochromate 作用下， 以 四氢呋喃 、 二氯甲烷 、 水 、 二甲基亚砜 、 mineral oil 为溶剂， 反应 75.5h， 生成 1-[(3S,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
  参考文献：
  名称：

  [EN] 19-NOR NEUROACTIVE STEROIDS AND METHODS OF USE THEREOF
  [FR] STÉROÏDES NEUROACTIFS 19-NOR ET PROCÉDÉS D'UTILISATION DE CEUX-CI

  摘要：

  公开号：

  WO2014169832A9

文献信息

• [EN] 3,3 DISUBSTITUTED 19-NOR PREGNANE COMPOUNDS, COMPOSITIONS, AND USES THEREOF<br/>[FR] COMPOSÉS 19-NOR-PRÉGNANE 3,3-DISUBSTITUÉS, COMPOSITIONS ET UTILISATIONS ASSOCIÉES
  申请人：SAGE THERAPEUTICS INC

  公开号：WO2013056181A1

  公开（公告）日：2013-04-18

  Provided herein are 3,3-disubstituted 19-nor- steroidal compounds according to Formula (I) and (III): where R1,R2, R3, R3', R4, R6a, R6a, R11a, and R11b are as defined herein. Compounds of the present invention are contemplated useful for the prevention and treatment of a variety of CNS-related conditions, for example, treatment of sleep disorders, mood disorders, insomnia, anxiety, depression, traumatic brain injury (TBI), stress, and epilepsy.

  根据公式（I）和（III），提供了3,3-二取代19-去甲类固醇化合物：其中R1、R2、R3、R3'、R4、R6a、R6a、R11a和R11b如本文所定义。本发明的化合物被认为对预防和治疗各种与中枢神经系统相关的疾病有用，例如治疗睡眠障碍、情绪障碍、失眠、焦虑、抑郁、创伤性脑损伤（TBI）、压力和癫痫。
• [EN] NEUROACTIVE STEROIDS, COMPOSITIONS, AND USES THEREOF<br/>[FR] STÉROÏDES NEUROACTIFS, LEURS COMPOSITIONS ET UTILISATIONS
  申请人：SAGE THERAPEUTICS INC

  公开号：WO2015180679A1

  公开（公告）日：2015-12-03

  Provided herein are 19-nor C3, 3-disubstituted steroids of Formula (I) : and pharmaceutically acceptable salts thereof; wherein R1, R2, R3, and R4are as defined herein, and A is a heteroaryl ring system comprising 3 or 4 nitrogens as defined herein. Such compounds are contemplated useful for the prevention and treatment of a variety of CNS-related conditions, for example, treatment of sleep disorders, mood disorders, schizophrenia spectrum disorders, convulsive disorders, disorders of memory and/or cognition, movement disorders, personality disorders, autism spectrum disorders, pain, traumatic brain injury, vascular diseases, substance abuse disorders and/or withdrawal syndromes, and tinnitus.

  本文提供了式(I)的19-去C3，3-二取代类固醇及其药用可接受的盐；其中R1、R2、R3和R4如本文所定义，A是包含3个或4个氮原子的杂环芳基环系统，如本文所定义。这些化合物被认为对预防和治疗各种与中枢神经系统相关的疾病有用，例如治疗睡眠障碍、情绪障碍、精神分裂症谱系障碍、癫痫性障碍、记忆和/或认知障碍、运动障碍、人格障碍、自闭症谱系障碍、疼痛、创伤性脑损伤、血管疾病、物质滥用障碍和/或戒断综合征，以及耳鸣症的治疗。
• 19-NOR C3, 3-DISUBSTITUTED C21-N-PYRAZOLYL STEROIDS AND METHODS OF USE THEREOF
  申请人：SAGE THERAPEUTICS, INC.

  公开号：US20170246191A1

  公开（公告）日：2017-08-31

  Provided herein are 19-nor C3,3-disubstituted C21-pyrazolyl steroids of Formula (I): and pharmaceutically acceptable salts thereof; wherein , R 1 , R 2 , R 3a , R 3b , R 4a , R 4b , R 5 , R 6 , and R 7 are as defined herein. Such compounds are contemplated useful for the prevention and treatment of a variety of CNS-related conditions, for example, treatment of sleep disorders, mood disorders, schizophrenia spectrum disorders, convulsive disorders, disorders of memory and/or cognition, movement disorders, personality disorders, autism spectrum disorders, pain, traumatic brain injury, vascular diseases, substance abuse disorders and/or withdrawal syndromes, and tinnitus.

  本文提供了式(I)的19-去氢C3,3-二取代C21-吡唑基类固醇及其药学上可接受的盐；其中，R1、R2、R3a、R3b、R4a、R4b、R5、R6和R7如本文所定义。这些化合物被认为对预防和治疗各种与中枢神经系统有关的疾病有用，例如，治疗睡眠障碍、情绪障碍、精神分裂谱系障碍、惊厥性障碍、记忆和/或认知障碍、运动障碍、人格障碍、自闭症谱系障碍、疼痛、创伤性脑损伤、血管疾病、物质滥用障碍和/或戒断综合征以及耳鸣等方面具有潜在作用。
• NEUROACTIVE STEROIDS, COMPOSITIONS AND USES THEREOF
  申请人：Sage Therapeutics, Inc.

  公开号：EP3705488A1

  公开（公告）日：2020-09-09

  Described herein is a compound of the formula: for use in a method for treating essential tremor in a subject in need thereof comprising administering to the subject the compound. The present invention also provides a pharmaceutically acceptable salt of the compound of the present invention for use in: (i) a method for treating essential tremor in a subject in need thereof comprising administering to the subject the pharmaceutically acceptable salt of the compound or (ii) a method for treating essential tremor in a subject in need thereof comprising administering to the subject the composition.

  本文描述的是一种式化合物： 本发明还提供了本发明化合物的药学可接受盐，用于：(i)治疗有需要的受试者本质性震颤的方法，包括给受试者施用本发明化合物。本发明还提供了本发明化合物的药学上可接受的盐，用于：(i)治疗有需要的受试者的本质性震颤的方法，包括对受试者施用本发明化合物的药学上可接受的盐，或(ii)治疗有需要的受试者的本质性震颤的方法，包括对受试者施用本发明组合物。
• 19-nor C3, 3-disubstituted C21-N-pyrazolyl steroids and methods of use thereof
  申请人：SAGE THERAPEUTICS, INC.

  公开号：US10172871B2

  公开（公告）日：2019-01-08

  Provided herein are 19-nor C3,3-disubstituted C21-pyrazolyl steroids of Formula (I): and pharmaceutically acceptable salts thereof; wherein , R1, R2, R3a, R3b, R4a, R4b, R5, R6, and R7 are as defined herein. Such compounds are contemplated useful for the prevention and treatment of a variety of CNS-related conditions, for example, treatment of sleep disorders, mood disorders, schizophrenia spectrum disorders, convulsive disorders, disorders of memory and/or cognition, movement disorders, personality disorders, autism spectrum disorders, pain, traumatic brain injury, vascular diseases, substance abuse disorders and/or withdrawal syndromes, and tinnitus.

  本文提供的是式 (I) 的 19-去 C3,3-二取代 C21-吡唑类固醇： 及其药学上可接受的盐；其中 ，R1、R2、R3a、R3b、R4a、R4b、R5、R6 和 R7 如本文所定义。此类化合物可用于预防和治疗各种中枢神经系统相关疾病，例如，治疗睡眠障碍、情绪障碍、精神分裂症谱系障碍、抽搐障碍、记忆和/或认知障碍、运动障碍、人格障碍、自闭症谱系障碍、疼痛、脑外伤、血管疾病、药物滥用障碍和/或戒断综合征以及耳鸣。