(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

기본 정보

표준 SMILES: COc1cc2c(cc1OC)[C@H]1CC(=O)[C@H](CC(C)C)CN1CC2
InChIKey: MKJIEFSOBYUXJB-GDBMZVCRSA-N
분자식: C19H27NO3
평균 분자량: 317.4 g/mol
단동위원소 질량: 317.19909372

개요

(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.

이름 및 식별자

우선 이름: (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
영어명: 2H-Benzo[a]quinolizin-2-one, 1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-, (3R,11bR)-
분자식: C19H27NO3
분자량: 317.42

이름 및 동의어

(+)-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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 2.9
극성 표면적: 38.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 23
형식 전하: 0
복잡도: 425

실험 및 물리화학적 성질

LogP2.99

물리화학적 성질

녹는점: 108 · 108-110 °C
끓는 점: 448.9 · 448.9±45.0 °C(Predicted)
밀도: 1.12 · 1.12
저장 조건: Inert atmosphere,Room Temperature
용해도: 클로로포름(약간 용해됨), 디클로로메탄(약간 용해됨), 아세트산에틸(약간 용해됨)
산도 계수 (pKa): 6.46 · 6.46±0.40(Predicted)
물리적 상태: 고체
색상: 하얀색
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