475199-31-6 ((+-)-东莨菪碱,(+-)-Scopolamin)

CAS号:
475199-31-6
中文名称:
(+-)-东莨菪碱
英文名称:
(+-)-Scopolamin
分子式:
C17H21NO4
分子量:
303.35294508934

(+-)-东莨菪碱(475199-31-6)名称与标识符

名称

英文别名:
(+-)-Scopolamin;(7(S)-(1alpha,2beta,4beta,5alpha,7beta))-alpha-(hydroxymethyl)-benzeneacetic acid, 9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl ester;3-hydroxy-2-phenyl-propionic acid 9-methyl-(1rN,2tH,4tH,5cN)-3-oxa-9-aza-tricyclo[3.3.1.02,4]non-7t-yl ester;3-hydroxy-2-phenyl-propionic acid 9-methyl-3-oxa-9-aza-tricyclo[3.3.1.02,4]non-7-yl ester;Hyoscin (=Scpolamin);N-Methyl-scopolamin;Scopolamin;scopolamine;BDBM50015720;STECJAGHUSJQJN-UHFFFAOYSA-N;ChEMBL_11434;9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl 3-hydroxy-2-phenylpropanoate;(S)-(1R,2R,4S,5S,7s)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl 3-hydroxy-2-phenylpropanoate;[(1S,2S,4R,5S)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate;9-methyl-3-oxa-9-azatricyclo[3.3.1.0(2),?]nonan-7-yl 3-hydroxy-2-phenylpropanoate;Benzotropine3-Hydroxy-2-phenyl-propionic acid 9-methyl-3-oxa-9-aza-tricyclo[3.3.1.0*2,4*]non-7-yl ester;9-Methyl-3-oxa-9-azatricyclo[3.3.1.0(2,4)]nonan-7-ol (-)-tropate;3-Oxa-9-azatricyclo(3.3.1.O(2,4))nonan-7-ol, 9-methyl-, tropate;Benzeneacetic acid, .alpha.-(hydroxymethyl)-, 9-methyl-3-oxa-9-azatricyclo[3.3.1.0(2,4)]non-7-yl ester, [7(S)-(1.alpha.,2.beta.,4.beta.,5.alpha.,7.beta.)]-;SMR001307730;475199-31-6;51-34-3;L001096;138-12-5;Benzeneacetic acid, .alpha.-(hydroxymethyl)-, (1.alpha.,2.beta.,4.beta.,5.alpha.,7.beta.)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl ester, (.alpha.S)-;9-methyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]non-7-yl tropate;AKOS016038549;Plexonal;VS-12336;SCHEMBL16227;Scopoderm-TTS;AKOS001581155;MLS006012038;CHEBI:91541;Atroscine;NSC61806;Atroscin;(hyoscine)3-Hydroxy-2-phenyl-propionic acid 9-methyl-3-oxa-9-aza-tricyclo[3.3.1.0*2,4*]non-7-yl ester;Tropic acid, 9-methyl-3-oxa-9-azatricyclo(3.3.1.O(2,4))non-7-yl ester;9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl tropate;DTXSID60858963;CHEMBL13030;NCGC00015932-03;(-)-Scopolamine;BRD-A14566392-004-03-5;81D34684-E0B2-4B3A-A36C-FB916BBC90F7;1.alpha.H,5.alpha.H-Tropan-3.alpha.-ol, 6.beta.,7.beta.-epoxy-, (-)-tropate (ester);(9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) 3-hydroxy-2-phenylpropanoate;AB00826823-11;NCGC00162334-01;6-.beta.,7-.beta.-Epoxy-3-.alpha.-tropanyl S-(-)-tropate;9-methyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]non-7-yl 3-hydroxy-2-phenylpropanoate;STL377948;BBL033894;AAA13812;DB-050193;911467-97-5;DB-088470;DB-055774;Scopolamine?;

标识符

InChIKey:
STECJAGHUSJQJN-UHFFFAOYSA-N
Inchi:
1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3
SMILES:
O1C2C3CC(CC(C12)N3C)OC(C(C1C=CC=CC=1)CO)=O

(+-)-东莨菪碱(475199-31-6)物化性质

实验特性

  • LogP : log Kow = 0.98

计算特性

  • 精确分子量 : 303.14705815g/mol
  • 氢键供体数量 : 1
  • 氢键受体数量 : 5
  • 可旋转化学键数量 : 5
  • 同位素质量 : 303.14705815g/mol
  • 重原子数量 : 22
  • 复杂度 : 418
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 5
  • 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 : 1
  • 疏水参数计算参考值(XlogP) : 0.9
  • 拓扑分子极性表面积 : 62.3Ų