5878-33-1 (1,4-萘二羧酸,1,2,3,4-四氢-1-苯基-,双[(3-endo)-8-甲基-8-氮杂双环[3.2.1]辛-3-基]酯,(1R,4S)-rel-(9CI),1,4-Naphthalenedicarboxylicacid, 1,2,3,4-tetrahydro-1-phenyl-,bis[(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl] ester, (1R,4S)-rel- (9CI))

CAS号:
5878-33-1
中文名称:
1,4-萘二羧酸,1,2,3,4-四氢-1-苯基-,双[(3-endo)-8-甲基-8-氮杂双环[3.2.1]辛-3-基]酯,(1R,4S)-rel-(9CI)
英文名称:
1,4-Naphthalenedicarboxylicacid, 1,2,3,4-tetrahydro-1-phenyl-,bis[(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl] ester, (1R,4S)-rel- (9CI)
分子式:
C34H42N2O4
分子量:
542.708289623261

1,4-萘二羧酸,1,2,3,4-四氢-1-苯基-,双[(3-endo)-8-甲基-8-氮杂双环[3.2.1]辛-3-基]酯,(1R,4S)-rel-(9CI)(5878-33-1)名称与标识符

名称

英文别名:
1,4-Naphthalenedicarboxylicacid, 1,2,3,4-tetrahydro-1-phenyl-,bis[(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl] ester, (1R,4S)-rel- (9CI);Alpha-Belladonnine;bis(8-methyl-8-azabicyclo[3.2.1]oct-3-yl) 1,2,3,4-tetrahydro-1-phenylnaphthalene-1,4-dicarboxylate;4-(8-methyl-8-azabicyclo[3.2.1]oct-3-yl) 1-phenyl 1-(8-methyl-8-azabicyclo[3.2.1]oct-3-yl)-1,2,3,4-tetrahydronaphthalene-1,4-dicarboxylate;Bis(8-methyl-8-azabicyclo(3.2.1)oct-3-yl) 1,2,3,4-tetrahydro-1-phenylnaphthalene-1,4-dicarboxylate;1,4-NAPHTHALENEDICARBOXYLIC ACID, 1,2,3,4-TETRAHYDRO-1-PHENYL-, BIS((3-ENDO)-8-METHYL-8-AZABICYCLO(3.2.1)OCT-3-YL) ESTER, (1R,4S)-REL-;.ALPHA.-BELLADONNINE;Q27284917;.ALPHA.-BELLADONNINE, (+/-)-;EINECS 227-550-6;NKN20J444R;1.ALPHA.H,5AH-TROPAN-3.ALPHA.-OL, TRANS-1,2,3,4-TETRAHYDRO-1-PHENYL-1,4-NAPHTHALENEDICARBOXYLATE (ESTER) (2:1) .ALPHA.-BELLADONNINE;bis[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (1S,4R)-4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate;UNII-NKN20J444R;(+/-)-.ALPHA.-BELLADONNINE;.ALPHA.-ISATROPIC ACID DI-.ALPHA.-TROPANYL ESTER;5878-33-1;1,4-NAPHTHALENEDICARBOXYLIC ACID, 1,2,3,4-TETRAHYDRO-1-PHENYL-, BIS(8-METHYL-8-AZABICYCLO(3.2.1)OCT-3-YL) ESTER, STEREOISOMER;BELLADONNINE, .ALPHA.-;Belladonnine, alpha-;

标识符

InChIKey:
GERIGMSHTUAXSI-JGOYBSABSA-N
Inchi:
1S/C34H42N2O4/c1-35-23-12-13-24(35)19-27(18-23)39-32(37)30-16-17-34(22-8-4-3-5-9-22,31-11-7-6-10-29(30)31)33(38)40-28-20-25-14-15-26(21-28)36(25)2/h3-11,23-28,30H,12-21H2,1-2H3/t23-,24+,25-,26+,27?,28?,30-,34+/m0/s1
SMILES:
O(C([C@]1(C2C=CC=CC=2)C2C=CC=CC=2[C@@H](C(=O)OC2C[C@@H]3CC[C@H](C2)N3C)CC1)=O)C1C[C@@H]2CC[C@H](C1)N2C

1,4-萘二羧酸,1,2,3,4-四氢-1-苯基-,双[(3-endo)-8-甲基-8-氮杂双环[3.2.1]辛-3-基]酯,(1R,4S)-rel-(9CI)(5878-33-1)物化性质

实验特性

  • PSA : 59.08
  • 颜色与性状 : Powder

计算特性

  • 精确分子量 : 542.31466
  • 氢键供体数量 : 0
  • 氢键受体数量 : 6
  • 可旋转化学键数量 : 7
  • 同位素质量 : 542.31445783g/mol
  • 重原子数量 : 40
  • 复杂度 : 922
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 6
  • 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) : 6
  • 拓扑分子极性表面积 : 59.1Ų

1,4-萘二羧酸,1,2,3,4-四氢-1-苯基-,双[(3-endo)-8-甲基-8-氮杂双环[3.2.1]辛-3-基]酯,(1R,4S)-rel-(9CI)(5878-33-1)推荐厂家 更多厂家(2)

公司名称手机号/电话联系人QQ微信询单
四川维克奇生物科技有限公司 13348961525杨洋 2851167780
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上海源叶生物科技有限公司 15026964105
15026964105
汤思磊 2881489226
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