기본 정보
- CAS
24177-09-1- 표준 SMILES
CC(C)C[C@H]1C(=O)N2CCCC2[C@]2(O)O[C@](NC(=O)OCc3ccccc3)(C(C)C)C(=O)N12- InChIKey
ZVXZDRXFYFSCMA-DLZXLQJJSA-N- 분자식
- C24H33N3O6
- 평균 분자량
- 459.5 g/mol
- 단동위원소 질량
- 459.23693578
이름 및 식별자
- 우선 이름
- Benzyl [(2R,5S,10bS)-10b-hydroxy-5-(2-methylpropyl)-3,6-dioxo-2-(propan-2-yl)octahydro-8H-[1,3]oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]carbamate
- IUPAC
- benzyl N-[(2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]carbamate
- 영어명
- (2R,5S,10aS,10bS)-Octahydro-10b-hydroxy-5-isobutyl-2-isopropyl-3,6-dioxo-8H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazine-2-carbaMic Acid Benzyl Ester
- 분자식
- C24H33N3O6
- 분자량
- 459.54
이름 및 동의어
24177-09-1(2R,5S,10aS,10bS)-Octahydro-10b-hydroxy-5-isobutyl-2-isopropyl-3,6-dioxo-8H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazine-2-carbamic Acid Benzyl Esterbenzyl N-[(2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]carbamateBenzyl [(2R,5S,10bS)-10b-hydroxy-5-(2-methylpropyl)-3,6-dioxo-2-(propan-2-yl)octahydro-8H-[1,3]oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]carbamateDTXSID50858235[2R-(2alpha,5alpha,10abeta,10balpha)]-[Octahydro-10b-hydroxy-2-(1-methylethyl)-5-(2-methylpropyl)-3,6-dioxo-8H-oxazBenzyl ((2R,5S,10bS)-10b-hydroxy-5-isobutyl-2-isopropyl-3,6-dioxooctahydro-8H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl)carbamate(10b-hydroxy-5-isobutyl-2-isopropyl-3,6-dioxo-octahydro-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl)-carbamic acid benzyl ester2R-(2α,5α,10aβ,10bα)]-[Octahydro-10b-hydroxy-2-(1-methylethyl)-5-(2-methylpropyl)-3,6-dioxo-8H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-carbamic Acid[2R-(2α,5α,10aβ,10bα)]-[Octahydro-10b-hydroxy-2-(1-Methylethyl)-5-(2-Methylpropyl)-3,6-dioxo-8H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-carbaMic Acid
물성
구조 계산 물성
- XLogP
- 2.9
- 극성 표면적
- 108 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 33
- 형식 전하
- 0
- 복잡도
- 782
물리화학적 성질
- 녹는점
- 216 °C · 216 °C
- 끓는 점
- 674 · 674.0±55.0 °C(Predicted)
- 밀도
- 1.3 · 1.30±0.1 g/cm3(Predicted)
- 저장 조건
- Refrigerator
- 용해도
- 클로로포름(약간 용해됨), 디클로로메탄(약간 용해됨), 아세트산에틸(약간 용해됨)
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 9.73 · 9.73±0.60(Predicted)
- 색상
- 흰색에서 황백색까지
화학적 성질
White Solid
화학 및 산업
응용 분야
용도[2R-(2α,5α,10aβ,10bα)]-[Octahydro-10b-hydroxy-2-(1-Methylethyl)-5-(2-Methylpropyl)-3,6-dioxo-8H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-carbaMic Acid can be used in the synthesis of Ergot alkaloids.
공급사5 곳
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
南京世洲生物科技有限公司025-85560043 13675144456 · [email protected]
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