(S)-tert-butyl 4-(2-hydroxy-2-(4-methyl-1-oxo-1,3-dihydroisobenzofuran-5-yl)ethyl)-3-(hydroxymethyl)piperazine-1-carboxylate

HCID 71270662

기본 정보

표준 SMILES
Cc1c(C(O)CN2CCN(C(=O)OC(C)(C)C)C[C@H]2CO)ccc2c1COC2=O
InChIKey
WHSBKRLPCITKQK-PIVQAISJSA-N
분자식
C21H30N2O6
평균 분자량
406.5 g/mol
단동위원소 질량
406.21038668

이름 및 식별자

우선 이름
(S)-tert-butyl 4-(2-hydroxy-2-(4-methyl-1-oxo-1,3-dihydroisobenzofuran-5-yl)ethyl)-3-(hydroxymethyl)piperazine-1-carboxylate
IUPAC
tert-butyl (3S)-3-(hydroxymethyl)-4-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazine-1-carboxylate

이름 및 동의어

SCHEMBL14719933WHSBKRLPCITKQK-PIVQAISJSA-N(S)-tert-butyl 4-(2-hydroxy-2-(4-methyl-1-oxo-1,3-dihydroisobenzofuran-5-yl)ethyl)-3-(hydroxymethyl)piperazine-1-carboxylatetert-butyl(3S)-3-(hydroxymethyl)-4-[2-hydroxy-2-(4-methyl-1-oxo-1,3-dihydro-2-benzofuran-5-yl)ethyl]piperazine-1-carboxylate

데이터베이스 식별자

PubChem CID
71270662

물성

구조 계산 물성

XLogP
0.9
극성 표면적
99.5 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
7
회전 가능 결합 수
6
무거운 원자 수
29

관련 반응

6건

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