146471-75-2 (8-异喹啉,1,2,3,4-四氢-5-(5-羟基-4-甲氧基-2-甲基-1-萘基)-1,3-二甲基-(1R,3R,5S)-,8-Isoquinolinol,1,2,3,4-tetrahydro-5-(5-hydroxy-4-methoxy-2-methyl-1-naphthalenyl)-1,3-dimethyl-,(1R,3R,5S)-)

CAS号:
146471-75-2
中文名称:
8-异喹啉,1,2,3,4-四氢-5-(5-羟基-4-甲氧基-2-甲基-1-萘基)-1,3-二甲基-(1R,3R,5S)-
英文名称:
8-Isoquinolinol,1,2,3,4-tetrahydro-5-(5-hydroxy-4-methoxy-2-methyl-1-naphthalenyl)-1,3-dimethyl-,(1R,3R,5S)-
分子式:
C23H25NO3
分子量:
453.57204

8-异喹啉,1,2,3,4-四氢-5-(5-羟基-4-甲氧基-2-甲基-1-萘基)-1,3-二甲基-(1R,3R,5S)-(146471-75-2)名称与标识符

名称

英文别名:
8-Isoquinolinol,1,2,3,4-tetrahydro-5-(5-hydroxy-4-methoxy-2-methyl-1-naphthalenyl)-1,3-dimethyl-,(1R,3R,5S)-;8-isoquinolinol, 1,2,3,4-tetrahydro-5-(5-hydroxy-4-methoxy-2-methyl-1-naphthalenyl)-1,3-dimethyl-2-(phenylmethyl)-, (1R,3R)-;8-Isoquinolinol, 1,2,3,4-tetrahydro-5-(5-hydroxy-4-methoxy-2-methyl-1-naphthalenyl)-1,3-dimethyl-, (1R,3R,5S)-;ConMedNP.383;Dioncophylline C;(+)-Dioncophylline C;

标识符

InChIKey:
BRBOYLZSFOITNK-UHFFFAOYSA-N
Inchi:
InChI=1S/C30H31NO3/c1-18-15-27(34-4)30-23(11-8-12-25(30)32)28(18)22-13-14-26(33)29-20(3)31(19(2)16-24(22)29)17-21-9-6-5-7-10-21/h5-15,19-20,32-33H,16-17H2,1-4H3
SMILES:
COC1=CC(C)=C(C2=CC=C(O)C3C(N(C(CC2=3)C)CC2=CC=CC=C2)C)C2=CC=CC(O)=C12

8-异喹啉,1,2,3,4-四氢-5-(5-羟基-4-甲氧基-2-甲基-1-萘基)-1,3-二甲基-(1R,3R,5S)-(146471-75-2)物化性质

实验特性

  • PSA : 52.93
  • 折射率 : 1.643
  • 沸点 : 575.553°C at 760 mmHg
  • 闪点 : 301.884°C
  • 酸度系数(pKa) : 8.69±0.60(Predicted)
  • 密度 : 1.187

计算特性

  • 精确分子量 : 453.23053
  • 氢键供体数量 : 3
  • 氢键受体数量 : 4
  • 重原子数量 : 27
  • 疏水参数计算参考值(XlogP) : 3.041