(3aS,4R,7aS)-4-hydroxy-4-m-tolylethynyl-octahydro-indole-1-carboxylic acid methyl ester

HCID 68276168

기본 정보

CAS
1636881-77-0
표준 SMILES
COC(=O)N1CC[C@H]2[C@@H]1CCC[C@]2(O)C#Cc1cccc(C)c1
InChIKey
ZFPZEYHRWGMJCV-LNLFQRSKSA-N
분자식
C19H23NO3
평균 분자량
313.4 g/mol
단동위원소 질량
313.1677936

이름 및 식별자

우선 이름
(3aS,4R,7aS)-4-hydroxy-4-m-tolylethynyl-octahydro-indole-1-carboxylic acid methyl ester
IUPAC
methyl (3aS,4R,7aS)-4-hydroxy-4-[2-(3-methylphenyl)ethynyl]-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate

이름 및 동의어

Mavoglurant (AFQ 056)SCHEMBL12465991ZFPZEYHRWGMJCV-LNLFQRSKSA-NDTXSID001119266NCGC00482679-01(3aS,4R,7aS)-4-hydroxy-4-m-tolylethyny-octahydro-indole-1-carboxylic acid methyl ester(3aS,4R,7aS)-4-hydroxy-4-m-tolylethynyl-octahydro-indole-1-carboxylic acid methyl esterMethyl (3aS,4R,7aS)-4-hydroxy-4-[(3-methylphenyl)ethynyl]octahydro-1H-indole-1-carboxylate1636881-77-0Methyl (3aS,4R,7aS)-octahydro-4-hydroxy-4-[2-(3-methylphenyl)ethynyl]-1H-indole-1-carboxylate

데이터베이스 식별자

CAS
1636881-77-0
PubChem CID
68276168
DTXSID
DTXSID001119266

물성

구조 계산 물성

XLogP
2.9
극성 표면적
49.8 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
3
회전 가능 결합 수
3
무거운 원자 수
23

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74건

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