기본 정보
- 표준 SMILES
Cc1cc(/C=C/CCN2CCCC3(CCN(C(=O)CNC(=O)NCC(C)C)CC3)C2)ccc1Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n[nH]c1C(C)C- InChIKey
JOXMUVPUROAYBW-JLQHSNNNSA-N- 분자식
- C40H62N6O8
- 평균 분자량
- 755 g/mol
이름 및 식별자
- 우선 이름
- 1-(2-{2-[(3E)-4-(4-{[3-(beta-D-glucopyranosyloxy)-5-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-3-methylphenyl)but-3-en-1-yl]-2,9-diazaspiro[5.5]undec-9-yl}-2-oxoethyl)-3-(2-methylpropyl)urea
- IUPAC
- 1-[2-[2-[(E)-4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enyl]-2,9-diazaspiro[5.5]undecan-9-yl]-2-oxoethyl]-3-(2-methylpropyl)urea
이름 및 동의어
1-(2-{2-[(3E)-4-(4-{[3-(beta-D-glucopyranosyloxy)-5-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-3-methylphenyl)but-3-en-1-yl]-2,9-diazaspiro[5.5]undec-9-yl}-2-oxoethyl)-3-(2-methylpropyl)urea1-(2-{2-[(3E)-4-(4-{[3-(beta-D-glucopyranosyloxy)-5-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-3-methylphenyl]but-3-en-1-yl]-2,9-diazaspiro[5.5]undec-9-yl}-2-oxoethyl)-3-(2-methylpropyl)ureaSCHEMBL15633185JOXMUVPUROAYBW-JLQHSNNNSA-N
데이터베이스 식별자
- PubChem CID
- 73438568
물성
구조 계산 물성
- XLogP
- 3.9
- 극성 표면적
- 193 Ų
- 수소 결합 공여자 수
- 7
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 14
- 무거운 원자 수
- 54
- 형식 전하
- 0
- 복잡도
- 1,220
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2건
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