레모글리플로진A

Remogliflozin

HCID 9846588

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 329045-45-6
표준 SMILES: Cc1c(Cc2ccc(OC(C)C)cc2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1C(C)C
InChIKey: GSINGUMRKGRYJP-VZWAGXQNSA-N
분자식: C23H34N2O7
평균 분자량: 450.5 g/mol
단동위원소 질량: 450.23660143

이름 및 식별자

우선 이름: Remogliflozin
IUPAC: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxyoxane-3,4,5-triol
현지명: 레모글리플로진A
영어명: ReMogliflozin A
분자식: C23H34N2O7
분자량: 450.53

이름 및 동의어

remogliflozinRemogliflozin A329045-45-6UNII-13ZPK7A4MJ13ZPK7A4MJREMOGLIFLOZIN [WHO-DD]beta-D-Glucopyranoside, 5-methyl-4-((4-(1-methylethoxy)phenyl)methyl)-1-(1-methylethyl)-1H-pyrazol-3-ylDTXSID30186563.BETA.-D-GLUCOPYRANOSIDE, 5-METHYL-4-((4-(1-METHYLETHOXY)PHENYL)METHYL)-1-(1-METHYLETHYL)-1H-PYRAZOL-3-YLRefChem:178832DTXCID701090542-(4-propan-2-yloxyphenyl)-1-(5-propan-2-yl-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-1H-pyrazol-4-yl)ethanone

이름 더 보기

레모글리플로진AGSK 189074Remogliflozin - GSK 1890745-Methyl-1-(propan-2-yl)-4-(4-(propan-2-yloxy) benzyl)-1H-pyrazol-3-yl--D-glucopyranosideβ-D-Glucopyranoside, 5-methyl-4-[[4-(1-methylethoxy)phenyl]methyl]-1-(1-methylethyl)-1H-pyrazol-3-yl

2-(4-propan-2-yloxyphenyl)-1-[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]ethanone(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[5-methyl-1-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methyl]pyrazol-3-yl]oxyoxane-3,4,5-triol(2R,3S,4S,5R,6S)-2-(Hydroxymethyl)-6-((4-(4-isopropoxybenzyl)-1-isopropyl-5-methyl-1H-pyrazol-3-yl)oxy)tetrahydro-2H-pyran-3,4,5-triolorb1702881SCHEMBL2253397CHEMBL3958686GSINGUMRKGRYJP-VZWAGXQNSA-NBDBM50559517

데이터베이스 식별자

CAS: 329045-45-6
PubChem CID: 9846588
DTXSID: DTXSID30186563
ChEMBL: CHEMBL3958686
UNII: 13ZPK7A4MJ
Nikkaji: J3.722.631I

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 126 Å²
수소 결합 공여자 수: 4
수소 결합 수용자 수: 8
회전 가능 결합 수: 8
무거운 원자 수: 32
형식 전하: 0
복잡도: 573

물리화학적 성질

끓는 점: 637.6 · 637.6±55.0 °C(Predicted)
밀도: 1.33 · 1.33±0.1 g/cm3(Predicted)
저장 조건: -20 °C · Store at -20°C
용해도: 30 mg/ml; · DMF: 30 mg/ml; DMSO: 30 mg/ml; Ethanol: 30 mg/ml; Ethanol:PBS(pH 7.2) (1:1): 0.5 mg/ml
물리적 상태: 결정성 고체
산도 계수 (pKa): 12.66 · 12.66±0.70(Predicted)
색상: Light yellow to yellow