99200-09-6 (莱必伍罗,Nebivolol)

CAS号:
99200-09-6
中文名称:
莱必伍罗
英文名称:
Nebivolol
分子式:
C22H25F2NO4
分子量:
405.435013532639
简介:
(Rac)-Nebivolol ((Rac)-R 065824) 是 Nebivolol 的外消旋异构体。Nebivolol 是一种具有选择性的β1 肾上腺素能受体拮抗剂,IC50 为 0.8 nM。在乙醇引起心脏毒性的早期阶段,Nebivolol 能预防 Nox2/NADPH 氧化酶上调和脂质过氧化。具有血管舒张活性。

莱必伍罗(99200-09-6)名称与标识符

名称

中文别名:
莱必伍罗;奈必洛尔;双[2-(6-氟苯并二氢吡喃-2-基)-2-羟基乙基]胺;NIBIVOLOL(治疗心肌病);萘必洛尔;盐酸奈必洛尔;盐酸萘必洛尔;盐酸奈比洛尔;
英文别名:
Nebivolol;NEBIVOLOL-D4;Nibivolol;2H-1-Benzopyran-2-methanol, alpha,alpha'- (iminobis(methylene))bis(6-fluoro-3,4-dihydro-;alpha,alpha'-(Iminobis(methylene))bis(6-fluoro-3,4-dihydro- 2H-1-benzopyran-2-methanol);(S,R,R,R)-NEBIVOLOL-D2,15N HYDROCHLORIDE;NEBIVOLOL HYDROCHLORIDE;NEBIVOLOLHCL;rac-nebivolol;1-(6-Fluorochroman-2-yl)-2-[[2-(6-fluorochroman-2-yl)-2-hydroxy-ethyl]amino]ethanol;(Rac)-Nebivolol;SCHEMBL19863;CHEBI:64022;FT-0700072;(-)-Nebivolol;HMS3604L09;L001284;SR-01000883933-1;alpha,alpha'-(iminobismethylene)bis-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-methanol);C07AB12;PDSP1_000244;PDSP2_000243;Nebivololum;CAS_99200-09-6;CHEMBL434394;See N387903;R 74714;(+-)-Nebivolol;(alphaR,alpha'R,2R,2'S)-alpha,alpha'-[Iminobis(methylene)]bis[6-fluoro-3,4-dihydro-2H-1-benzopyran-2-methanol];AS-77015;Q418130;alpha,alpha'[iminobis(methylene)]bis[6-fluoro-3,4-dihydro-2H-1-benzopyran-2-methanol];Ro-67555;NEBIVOLOL COMPONENT OF BYVALSON;A845981;Nebivololum [Latin];2,2'-iminobis[1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol];DTXCID7020556;nebibolol;R65,824;CS-0143939;CHEBI:64019;1,1'-[bis(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)]-2,2'-iminodiethanol;GTPL7246;NSC_71301;alpha,alpha'-(iminodimethylene)bis-(6-fluoro-2-chromanmethanol);9920-09-6;R 67138;d-Nebivolol;(+)-Nebivolol; (S,R,R,R)-Nebivolol;AC-1611;FT-0631000;2H-1-Benzopyran-2-methanol, alpha,alpha'-(iminobis(methylene))bis(6-fluoro-3,4-dihydro-;HY-B0203B;KOHIRBRYDXPAMZ-UHFFFAOYSA-N;FT-0672663;SR-01000883933;alpha,alpha'-(Iminodimethylene)bis(6-fluoro-2-chromanmethanol);FT-0672666;alpha,alpha'-[iminobis(methylene)]bis[6-fluoro-3,4-dihydro-2H-1-benzopyran-2-methanol];FT-0672664;99200-09-6;Vasoxen;NEBIVOLOL (MART.);FT-0672665;BYVALSON COMPONENT OF NEBIVOLOL;NS00003512;EN300-7392989;2,2'-Azanediylbis(1-(6-fluorochroman-2-yl)ethanol);UNII-030Y90569U;dl-Nebivolol;R 065824;(1RS,1'RS)-1,1'-((2RS,2'SR)-bis(6-fluorochroman-2-yl))-2,2'-iminodiethanol;AKOS015895102;DTXSID9040556;1-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)-2-{[2-(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxyethyl]amino}ethan-1-ol;DB04861;R-65824;1,1'-bis(6-fluoro-3,4-dihydro-2H-1-benzopyran-2-yl)-2,2'-iminodiethanol;BDBM84735;Nobiten;118457-14-0;(-)-Nebivolol; Levonebivolol; l-Nebivolol;1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-[[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]ethanol;alpha,alpha'-(iminobis(methylene))bis(6-fluoro-3,4-dihydro)-2H-1-benzopyran-2-methanol;(1RS,1'RS)-2,2'-iminobis(1-((2RS,2'SR)-6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol);Narbivolol;CCG-357228;BRD-A53597562-003-01-2;DB-057766;a,a'-[Iminobis(methylene)]bis[6-fluoro-3,4-dihydro-2H-1-benzopyran-2-methanol];;

标识符

MDL:
MFCD31562471
InChIKey:
KOHIRBRYDXPAMZ-UHFFFAOYSA-N
Inchi:
1S/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2
SMILES:
FC1C=CC2=C(C=1)CCC(C(CNCC(C1CCC3C=C(C=CC=3O1)F)O)O)O2

莱必伍罗(99200-09-6)物化性质

实验特性

  • LogP : 2.75450
  • PSA : 70.95000
  • 折射率 : 1.58
  • 沸点 : 600.5 °C at 760 mmHg
  • 闪点 : 316.9 °C
  • 颜色与性状 : 气味
  • 密度 : 1.309

计算特性

  • 精确分子量 : 405.17500
  • 氢键供体数量 : 3
  • 氢键受体数量 : 5
  • 可旋转化学键数量 : 6
  • 同位素质量 : 405.175
  • 重原子数量 : 29
  • 复杂度 : 483
  • 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 : 4
  • 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) : 3
  • 拓扑分子极性表面积 : 71A^2