675126-10-0 ((1S,4S)-N-去甲基盐酸舍曲林,(1S,4S)-N-Desmethyl Sertraline Hydrochloride)

CAS号:
675126-10-0
中文名称:
(1S,4S)-N-去甲基盐酸舍曲林
英文名称:
(1S,4S)-N-Desmethyl Sertraline Hydrochloride
分子式:
C16H16Cl3N
分子量:
328.663941383362

(1S,4S)-N-去甲基盐酸舍曲林(675126-10-0)名称与标识符

名称

中文别名:
(1s,4s)-4-(3,4-二氯苯基)-1,2,3,4-四氢-1-萘胺盐酸盐;(S,S)-N-脱甲舍曲林盐酸盐;(1S,4S)-N-去甲基盐酸舍曲林;
英文别名:
1-naphthalenamine, 4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-, hydrochloride, (1s,4s)-;NORSERTRALINE HCL;DESMETHYL SERTRALINE HCL;(1S,4S)- 4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-1-naphthalenamine Hydrochloride;(1S,4S)-N-Desmethyl Sertraline Hydrochloride;(1S,4S)-4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-1-naphthalenamine hydrochloride (1:1);1,2,3,4-tetrahydro-,hydrochloride, (1S,4S)-;1-Naphthalenamine, 4-(3,4-dichlorophenyl)-;(S,S)-N-DESMETHYL SERTRALINE, HYDROCHLORIDE;(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine hydrochloride;MFCD08063707;DTXSID70986903;rac-Norsertraline.HCl;675126-10-0;(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine;hydrochloride;Desmethyl sertraline.HCl;rac-Norsertraline Hydrochloride;4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine--hydrogen chloride (1/1);DTXSID701021658;rac-cis-N-Desmethyl Sertraline Hydrochloride;rac-Norsertraline Hydrochloride 0.1 mg/ml in Methanol (as free base);AKOS027379100;(+/-)-cis-N-Desmethylsertraline Hydrochloride; cis-4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-1-naphthalenamine hydrochloride; (+/-)-4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-1-naphthalenamine hydrochloride; rac-Norsertraline Hydrochloride;rac-Norsertraline.HCl, 1mg/ml in Methanol;CHEMBL1743864;1-Naphthalenamine,4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-,hydrochloride,(1S,4S)-;91797-57-8;Norsertraline Hydrochloride; (1S,4S)-N-Desmethylsertraline Hydrochloride;DB-257468;rac-Norsertraline.HCl, 1mg/ml in Methanol (as free base);CS-0643162;(1S,4S)-N-Desmethyl Sertraline (hydrochloride);HY-W587542;

标识符

InChIKey:
YKXHIERZIRLOLD-RISSCEEYSA-N
Inchi:
1S/C16H15Cl2N.ClH/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13;/h1-5,7,9,11,16H,6,8,19H2;1H/t11-,16-;/m0./s1
SMILES:
ClC1=C(C=CC(=C1)[C@H]1C2C=CC=CC=2[C@H](CC1)N)Cl.Cl

(1S,4S)-N-去甲基盐酸舍曲林(675126-10-0)物化性质

实验特性

  • LogP : 6.42120
  • PSA : 26.02000
  • 熔点 : 301-303°C

计算特性

  • 精确分子量 : 327.03500
  • 氢键供体数量 : 2
  • 氢键受体数量 : 1
  • 可旋转化学键数量 : 1
  • 同位素质量 : 327.034833g/mol
  • 重原子数量 : 20
  • 复杂度 : 309
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 2
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 2
  • 拓扑分子极性表面积 : 26Ų

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