CAS 83454-31-3 (8-Methyl-8-Azabicyclo(3.2.1)Octan-3-Yl) 3-Hydroxy-2-Phenylpropanoate (HCID 3661)

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기본 정보

CAS: 83454-31-3
표준 SMILES: CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-UHFFFAOYSA-N
분자식: C17H23NO3
평균 분자량: 289.4 g/mol
단동위원소 질량: 289.1677936

개요

3-hydroxy-2-phenylpropanoic acid (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) ester is a tropane alkaloid.

이름 및 식별자

우선 이름: (8-Methyl-8-Azabicyclo(3.2.1)Octan-3-Yl) 3-Hydroxy-2-Phenylpropanoate
IUPAC: (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate
영어명: atropine
분자량: 0

이름 및 동의어

(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate(8-Methyl-8-Azabicyclo(3.2.1)Octan-3-Yl) 3-Hydroxy-2-PhenylpropanoateRefChem:1050733hyoscyamineL-Hyoscyamine8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoates4014Atropine sulfate83454-31-3Atropine sulfate anhydrousDL-Tropyl tropateDaturine (sulfate)

이름 더 보기

Benzeneacetic acid, α-(hydroxymethyl)-, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester

1.alpha.H,5.alpha.H-Tropan-3.alpha.-ol (.+/-.)-tropate (ester)Benzeneacetic acid, .alpha.-(hydroxymethyl)- 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester endo-(.+/-.)-L-Hyoscyamine (sulfate)CHEMBL195SR-01000075162DL -HyoscyamineBenzeneacetic acid, .alpha.-(hydroxymethyl)-, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, [3(S)-endo]-Atropine,(-)

데이터베이스 식별자

CAS: 83454-31-3
PubChem CID: 3661
DTXSID: DTXSID00858967
ChEMBL: CHEMBL195、CHEMBL9751

물성

구조 계산 물성

XLogP: 1.8
극성 표면적: 49.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 5
무거운 원자 수: 21
형식 전하: 0
복잡도: 353

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