68090-55-1 (4-乙酰氧基间苯二甲酸二甲酯,(6R,7S)-3-(acetyloxymethyl)-7-azaniumyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate)

CAS号:
68090-55-1
中文名称:
4-乙酰氧基间苯二甲酸二甲酯
英文名称:
(6R,7S)-3-(acetyloxymethyl)-7-azaniumyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
分子式:
C10H12N2O5S
分子量:
272.277681350708

4-乙酰氧基间苯二甲酸二甲酯(68090-55-1)名称与标识符

名称

中文别名:
3-乙酰氧基甲基-7-氨基-8-氧代-5-硫-1-氮杂双环[4.2.0]-2-辛烯-2-羧酸;4-乙酰氧基间苯二甲酸二甲酯;
英文别名:
(6R,7S)-3-(acetyloxymethyl)-7-azaniumyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;3-ACETOXYMETHYL-7-AMINO-8-OXO-5-THIA-1-AZA-BICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID;3-ACETOXYMETHYL-7-AMINO-8-OXO-5-THIA-1-AZA-BICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID HCL;3-[(acetyloxy)methyl]-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0 ]oct-2-ene-2-carboxylic acid;3-[(acetyloxy)methyl]-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2ene-2carboxylic acid;3-[(acetyloxy)methyl] -7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2- ene-2-carboxylic acid;3-[(acetyloxy)methyl]-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2carboxylic acid;3-[(Acetyloxy)methyl]-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;3-(acetyloxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;3-[(acetyloxy)-methyl]-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;(6R,7R)-3-(acetoxymethyl)-7-azaniumyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;3-[(acetyloxy)methyl]-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]-oct-2-ene-2-carboxylic acid;68090-55-1;SR-01000317524;108260-00-0;EN300-296214;SY012906;3[(acetyloxy)methyl]-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;AKOS000300349;DTXSID20859557;3-acetoxymethyl-7-amino-8-oxo-5-thia-1-aza-bicyclo[;3-[(acetyloxy)methyl]-7-amino-8-oxo-5-thia-1 -azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;3-(acetoxymethyl)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;AKOS022060452;5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-amino-8-oxo-, (6R-trans)-;SB67304;CHEMBL1161449;SR-01000317524-2;FT-0621351;PD014029;(7R,7aR)-3-(acetyloxymethyl)-7-amino-6-oxo-2H,7H-azetidino[2,1-b]1,3-thiazine- 4-carboxylic acid;SCHEMBL7514855;AS-44373;3-acetyloxymethyl-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;3-acetyloxymethyl-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2carboxylic acid;3-[(Acetyloxy)methyl]-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid #;3-[(acetyloxy)-methyl]-7-amino-8-oxo-5-thia-1azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;

标识符

InChIKey:
HSHGZXNAXBPPDL-UHFFFAOYSA-N
Inchi:
1S/C10H12N2O5S/c1-4(13)17-2-5-3-18-9-6(11)8(14)12(9)7(5)10(15)16/h6,9H,2-3,11H2,1H3,(H,15,16)
SMILES:
S1CC(COC(C)=O)=C(C(=O)O)N2C(C(C12)N)=O

4-乙酰氧基间苯二甲酸二甲酯(68090-55-1)物化性质

实验特性

  • PSA : 114.38

计算特性

  • 精确分子量 : 272.04676
  • 氢键供体数量 : 2
  • 氢键受体数量 : 7
  • 可旋转化学键数量 : 4
  • 同位素质量 : 272.04669266g/mol
  • 重原子数量 : 18
  • 复杂度 : 461
  • 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 : 2
  • 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) : -4
  • 拓扑分子极性表面积 : 135Ų