(33R,35S,91R,92R,5S,E)-5-(tert-butyl)-14,14-difluoro-4,7-dioxo-2,8,10-trioxa-6-aza-1(2,3)-quinoxalina-3(3,1)-pyrrolidina-9(1,2)-cyclopentanacyclotetradecaphan-12-ene-35-carboxylic acid
기본 정보
- CAS
1365970-48-4- 표준 SMILES
CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OC/C=C/C(F)(F)c2nc3ccccc3nc2O[C@@H]2C[C@@H](C(=O)O)N(C2)C1=O- InChIKey
GAWSCEHDGCHIPM-CARGABRYSA-N- 분자식
- C29H34F2N4O7
- 평균 분자량
- 588.6 g/mol
이름 및 식별자
- 우선 이름
- (33R,35S,91R,92R,5S,E)-5-(tert-butyl)-14,14-difluoro-4,7-dioxo-2,8,10-trioxa-6-aza-1(2,3)-quinoxalina-3(3,1)-pyrrolidina-9(1,2)-cyclopentanacyclotetradecaphan-12-ene-35-carboxylic acid
- IUPAC
- (1R,14E,18R,22R,26S,29S)-26-tert-butyl-13,13-difluoro-24,27-dioxo-2,17,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaene-29-carboxylic acid
- 영어명
- (33R,35S,91R,92R,5S,E)-5-(tert-butyl)-14,14-difluoro-4,7-dioxo-2,8,10-trioxa-6-aza-1(2,3)-quinoxalina-3(3,1)-pyrrolidina-9(1,2)-cyclopentanacyclotetradecaphan-12-ene-35-carboxylic acid
- 분자식
- C29H34F2N4O7
- 분자량
- 588.6
이름 및 동의어
(33R,35S,91R,92R,5S,E)-5-(tert-butyl)-14,14-difluoro-4,7-dioxo-2,8,10-trioxa-6-aza-1(2,3)-quinoxalina-3(3,1)-pyrrolidina-9(1,2)-cyclopentanacyclotetradecaphan-12-ene-35-carboxylic acid1365970-48-4SCHEMBL789254MFCD30830329AC-33559SY416218F53723(33R,35S,91R,92R,5S,E)-5-(tert-butyl)-14,14-difluoro-4,7-dioxo-2,8,10-trioxa-6-aza-1(2,3)-quinoxalina-3(3,1)-pyrrolidina-9(1,2)-cyclopentanacyclotetradecaphan-12-ene-35-carboxylicacid10H-9,12-Methano-1H-cyclopenta[18,19][1,10,17,3,6]trioxadiazacyclononadecino[11,12-b]quinoxaline-10-carboxylic acid, 7-(1,1-dimethylethyl)-20,20-difluoro-2,3,3a,5,6,7,8,11,12,20,23,24a-dodecahydro-5,8-dioxo-, (3aR,7S,10S,12R,21E,24aR)-2001608-72-4Glecaprevir intermediate(33R,35S,91R,92R,5S,E)-5-(tert-butyl)-14,14-difluoro-4,7-dio...
이름 더 보기
(3aR,7S,10S,12R,24aR)-7-(1,1-Dimethylethyl)-20,20-difluoro-2,3,3a,5,6,7,8,11,12,20,23,24a-dodecahydr
물성
구조 계산 물성
- XLogP
- 4.1
- 극성 표면적
- 140 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 11
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 42
- 형식 전하
- 0
- 복잡도
- 1,050
물리화학적 성질
- 끓는 점
- 811.3 · 811.3±65.0 °C(Predicted)
- 밀도
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 3.15 · 3.15±0.60(Predicted)
화학 및 산업
응용 분야
용도(3aR,7S,10S,12R,24aR)- 7-(1,1-Dimethylethyl)-20,20-difluoro-2,3,3a,5,6,7,8,11,12,20,23,24a-dodecahydro-5,8-dioxo-10H-9,12-Methano-1H-cyclopenta[18,19][1,10,17,3,6]trioxadiazacyclononadecino[11,12-b]quinoxaline-10-carboxylic Acid is an antiviral agent and a Glecaprevir (1365970-03-1) intermediate.
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