113350-55-3 (1,3-环丁二羧酸,2,4-二苯基-,双[(1R,2R,3S,5S)-2-(甲氧羰基)-8-甲基-8-氮杂双环[3.2.1]辛-3-基]酯,(1a,2b,3a,4b)-(9CI),1,3-Cyclobutanedicarboxylicacid, 2,4-diphenyl-,bis[(1R,2R,3S,5S)-2-(methoxycarbonyl)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl]ester, (1a,2b,3a,4b)- (9CI))

CAS号:
113350-55-3
中文名称:
1,3-环丁二羧酸,2,4-二苯基-,双[(1R,2R,3S,5S)-2-(甲氧羰基)-8-甲基-8-氮杂双环[3.2.1]辛-3-基]酯,(1a,2b,3a,4b)-(9CI)
英文名称:
1,3-Cyclobutanedicarboxylicacid, 2,4-diphenyl-,bis[(1R,2R,3S,5S)-2-(methoxycarbonyl)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl]ester, (1a,2b,3a,4b)- (9CI)
分子式:
C38H46N2O8
分子量:
658.78045129776

1,3-环丁二羧酸,2,4-二苯基-,双[(1R,2R,3S,5S)-2-(甲氧羰基)-8-甲基-8-氮杂双环[3.2.1]辛-3-基]酯,(1a,2b,3a,4b)-(9CI)(113350-55-3)名称与标识符

名称

英文别名:
1,3-Cyclobutanedicarboxylicacid, 2,4-diphenyl-,bis[(1R,2R,3S,5S)-2-(methoxycarbonyl)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl]ester, (1a,2b,3a,4b)- (9CI);1,3-Cyclobutanedicarboxylicacid, 2,4-diphenyl-,bis[(1R,2R,3S,5S)-2-(methoxycarbonyl)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl]est;ε-Truxilline;1-O-[(1R,2R,3S,5S)-2-methoxycarbonyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-O-[(1R,2R,5S)-2-methoxycarbonyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2,4-diphenylcyclobutane-1,3-dicarboxylate;113350-55-3;Bis{[2-(methoxycarbonyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]} 2,4-diphenylcyclobutane-1,3-dicarboxylate;1,3-Cyclobutanedicarboxylic acid, 2,4-diphenyl-, bis((1R,2R,3S,5S)-2-(methoxycarbonyl)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl) ester, (1alpha,2beta,3alpha,4beta)-;?3-Truxilline;DTXSID40921048;A-Truxilline;113350-56-4;AKOS040736293;1,3-Cyclobutanedicarboxylic acid, 2,4-diphenyl-, bis((1R,2R,3S,5S)-2-(methoxycarbonyl)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl) ester, (1alpha,2alpha,3alpha,4beta)-;1,3-Cyclobutanedicarboxylic acid, 2,4-diphenyl-, bis(2-(methoxycarbonyl)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl) ester, stereoisomer;epsilon-Truxilline;

标识符

InChIKey:
BUOSLGZEBFSUDD-KTGNHJTISA-N
Inchi:
1S/C38H46N2O8/c1-39-23-15-17-25(39)31(35(41)45-3)27(19-23)47-37(43)33-29(21-11-7-5-8-12-21)34(30(33)22-13-9-6-10-14-22)38(44)48-28-20-24-16-18-26(40(24)2)32(28)36(42)46-4/h5-14,23-34H,15-20H2,1-4H3/t23-,24-,25+,26+,27-,28?,29?,30?,31+,32+,33?,34?/m0/s1
SMILES:
O(C(C1C(C2C=CC=CC=2)C(C(=O)O[C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC)N3C)C1C1C=CC=CC=1)=O)C1C[C@@H]2CC[C@H]([C@H]1C(=O)OC)N2C

1,3-环丁二羧酸,2,4-二苯基-,双[(1R,2R,3S,5S)-2-(甲氧羰基)-8-甲基-8-氮杂双环[3.2.1]辛-3-基]酯,(1a,2b,3a,4b)-(9CI)(113350-55-3)物化性质

计算特性

  • 精确分子量 : 658.325416
  • 氢键供体数量 : 0
  • 氢键受体数量 : 10
  • 可旋转化学键数量 : 12
  • 同位素质量 : 658.325416
  • 重原子数量 : 48
  • 复杂度 : 1110
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 7
  • 不确定原子立构中心数量 : 1
  • 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) : 4.6
  • 拓扑分子极性表面积 : 112