(3R,11bR)-1,3,4,6,7,11b-Hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo(a)quinolizin-2-one

HCID 667453CAS 1026016-83-0

基本情報

標準SMILES: COc1cc2c(cc1OC)[C@H]1CC(=O)[C@H](CC(C)C)CN1CC2
InChIKey: MKJIEFSOBYUXJB-GDBMZVCRSA-N
分子式: C19H27NO3
平均分子量: 317.4 g/mol
単同位体質量: 317.19909372

概要

(3R,11bR)-9,10-dimethoxy-3-isobutyl-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one is a 9,10-dimethoxy-3-isobutyl-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one in which both stereocentres have R configuration. It is an enantiomer of a (3S,11bS)-9,10-dimethoxy-3-isobutyl-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-one.

名称と識別子

優先名称: (3R,11bR)-1,3,4,6,7,11b-Hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo(a)quinolizin-2-one
IUPAC: (3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
英語名: 2H-Benzo[a]quinolizin-2-one, 1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-, (3R,11bR)-
分子式: C19H27NO3
分子量: 317.42

名称と別名

(+)-Tetrabenazine1026016-83-0(3R,11Br)-TetrabenazineTetrabenazine, (+)-(3R,11bR)-Tbz69ENL3U6BFDTXSID101117156(3R,11bR)-1,3,4,6,7,11b-Hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo(a)quinolizin-2-one2H-Benzo(a)quinolizin-2-one, 1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-, (3R,11bR)-(3R,11bR)-1,3,4,6,7,11b-Hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo[a]quinolizin-2-oneTetrabenazine R,R-RefChem:1050259

名称をさらに表示

11bR)-TBZ11bR)-Tetrabenazine(+)-Tetrabenazine (TBZ)(+)-Tetrabenazine, 10 mM in DMSO(+) Tetrabenazine,(+)Tetrabenazine(3R11BR)-TBZ(3R11BR)-TETRABENAZINE

DTXCID501548729Tetrabenazine (+)-(3R,11bR)-3-isobutyl-9,10-dimethoxy-3,4,6,7-tetrahydro-1H-pyrido[2,1-a]isoquinolin-2(11bH)-one(+)-TbzTetrabenazine R,R-form [MI]MFCD08461052CHEMBL61636(3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one

データベース識別子

CAS: 1026016-83-0
PubChem CID: 667453
DTXSID: DTXSID101117156
ChEMBL: CHEMBL61636
ChEBI: CHEBI:64029
UNII: 69ENL3U6BF
Nikkaji: J2.727.068I

物性

構造計算による物性

XLogP: 2.9
極性表面積: 38.8 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 4
重原子数: 23
形式電荷: 0
複雑度: 425

実験および物理化学的性質

LogP2.99

物理化学的性質

融点: 108 · 108-110 °C
沸点: 448.9 · 448.9±45.0 °C(Predicted)
比重(密度): 1.12 · 1.12
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: クロロホルム（微量）、ジクロロメタン（微量）、酢酸エチル（微量）
酸解離定数(Pka): 6.46 · 6.46±0.40(Predicted)
外見: 個体
色: 白い
InChI: InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/t14-,16-/m1/s1
InChIKey: MKJIEFSOBYUXJB-GDBMZVCRSA-N
SMILES: C12=CC(OC)=C(OC)C=C1CCN1[C@]2([H])CC(=O)[C@H](CC(C)C)C1