117153-30-7 (4-甲基苯基 2-叠氮基-2-脱氧-3,4,6-三-o-4-氯苄基-1-硫代--d-半乳糖吡喃糖苷,4-Methylphenyl 2-Azido-2-deoxy-3,4,6-tri-O-4-chlorobenzyl-1-thio-Beta-D-galactopyranoside)

CAS号:
117153-30-7
中文名称:
4-甲基苯基 2-叠氮基-2-脱氧-3,4,6-三-o-4-氯苄基-1-硫代--d-半乳糖吡喃糖苷
英文名称:
4-Methylphenyl 2-Azido-2-deoxy-3,4,6-tri-O-4-chlorobenzyl-1-thio-Beta-D-galactopyranoside
分子式:
C34H32Cl3N3O4S
分子量:
685.059584617615

4-甲基苯基 2-叠氮基-2-脱氧-3,4,6-三-o-4-氯苄基-1-硫代--d-半乳糖吡喃糖苷(117153-30-7)名称与标识符

名称

中文别名:
(+)-4-[(ΑR)-Α-((2S,5R)-4-烯丙基-2,5-二甲基-1-哌嗪基)-3-甲氧基苄基]-N,N-二乙基苯酰胺;4-甲基苯基 2-叠氮基-2-脱氧-3,4,6-三-o-4-氯苄基-1-硫代--d-半乳糖吡喃糖苷;
英文别名:
b-D-Galactopyranoside,4-methylphenyl 2-azido-3,4,6-tris-O-[(4-chlorophenyl)methyl]-2-deoxy-1-thio-;4-Methylphenyl 2-Azido-2-deoxy-3,4,6-tri-O-4-chlorobenzyl-1-thio-?-D-galactopyranoside;4-Methylphenyl2-azido-3,4,6-tri-O-(4-chlorobenzyl)-2-deoxy-b-D-thiogalactopyranoside;4-Methylphenyl 2-Azi;4-METHYLPHENYL 2-AZIDO-2-DEOXY-3,4,6-TRI-O-4-CHLOROBENZYL-1-THIO-ß-D-GALACTOPYRANOSIDE;b-D-Galactopyranoside,4-methylphenyl 2-azido-3,4,6-tris-O-[(4-chlorophenyl)methyl]-2-deoxy-1-t...;4-Methylphenyl 2-Azido-2-deoxy-3,4,6-tri-O-4-chlorobenzyl-1-thio-;A-D-galactopyranoside;4-Methylphenyl 2-Azido-3,4,6-tris-O-[(4-chlorophenyl)Methyl]-2-deoxy-1-thio-β-D-galactopyranoside;DTXSID30563395;W-200906;117153-30-7;4-Methylphenyl 2-azido-3,4,6-tris-O-[(4-chlorophenyl)methyl]-2-deoxy-1-thio-beta-D-galactopyranoside;4-Methylphenyl 2-azido-3,4,6-tri-O-(4-chlorobenzyl)-2-deoxy-b-D-thiogalactopyranoside;(2R,3R,4R,5R,6S)-5-azido-3,4-bis[(4-chlorophenyl)methoxy]-2-[(4-chlorophenyl)methoxymethyl]-6-(4-methylphenyl)sulfanyloxane;

标识符

InChIKey:
XCTYXPINJTUUQN-RUOAZZEASA-N
Inchi:
1S/C34H32Cl3N3O4S/c1-22-2-16-29(17-3-22)45-34-31(39-40-38)33(43-20-25-8-14-28(37)15-9-25)32(42-19-24-6-12-27(36)13-7-24)30(44-34)21-41-18-23-4-10-26(35)11-5-23/h2-17,30-34H,18-21H2,1H3/t30-,31-,32+,33-,34+/m1/s1
SMILES:
ClC1C=CC(=CC=1)CO[C@H]1[C@@H](COCC2C=CC(=CC=2)Cl)O[C@H]([C@@H]([C@H]1OCC1C=CC(=CC=1)Cl)N=[N+]=[N-])SC1C=CC(C)=CC=1

4-甲基苯基 2-叠氮基-2-脱氧-3,4,6-三-o-4-氯苄基-1-硫代--d-半乳糖吡喃糖苷(117153-30-7)物化性质

实验特性

  • LogP : 9.29146
  • PSA : 111.97000
  • 熔点 : 110-112°C

计算特性

  • 精确分子量 : 683.11800
  • 氢键供体数量 : 0
  • 氢键受体数量 : 7
  • 可旋转化学键数量 : 13
  • 同位素质量 : 683.117911g/mol
  • 重原子数量 : 45
  • 复杂度 : 903
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 5
  • 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 : 1
  • 疏水参数计算参考值(XlogP) : 9.6
  • 拓扑分子极性表面积 : 76.6Ų