5'-(2-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]amino}ethyl)-4,4-dimethyl-hexahydrospiro[cyclohexane-1,3'-pyrrolo[3,4-d][1,2]oxazole]-2,4',6,6'-tetrone
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기본 정보
- CAS
338410-30-3- 표준 SMILES
CC1(C)CC(=O)C2(NOC3C(=O)N(CCNc4ncc(C(F)(F)F)cc4Cl)C(=O)C32)C(=O)C1- InChIKey
OKTWSSVCZSYRSV-UHFFFAOYSA-N- 분자식
- C20H20ClF3N4O5
- 평균 분자량
- 488.8 g/mol
- 단동위원소 질량
- 488.1074319
이름 및 식별자
- 우선 이름
- 5'-(2-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]amino}ethyl)-4,4-dimethyl-hexahydrospiro[cyclohexane-1,3'-pyrrolo[3,4-d][1,2]oxazole]-2,4',6,6'-tetrone
- IUPAC
- 5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-5',5'-dimethylspiro[3a,6a-dihydro-2H-pyrrolo[3,4-d][1,2]oxazole-3,2'-cyclohexane]-1',3',4,6-tetrone
- 영어명
- 5-(2-([3-CHLORO-5-(TRIFLUOROMETHYL)-2-PYRIDINYL]AMINO)ETHYL)-3,3-SPIRO-2-(5,5-DIMETHYL CYCLOHEXANE-1,3-DIONYL)DIHYDRO-2H-PYRROLO[3,4-D]ISOXAZOLE-4,6-(3H,5H)-DIONE
- 분자식
- C20H20ClF3N4O5
- 분자량
- 488.84
이름 및 동의어
338410-30-35'-(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino}ethyl)-4,4-dimethyl-hexahydrospiro[cyclohexane-1,3'-pyrrolo[3,4-d][1,2]oxazole]-2,4',6,6'-tetrone5-[2-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino]ethyl]-5',5'-dimethylspiro[3a,6a-dihydro-2H-pyrrolo[3,4-d][1,2]oxazole-3,2'-cyclohexane]-1',3',4,6-tetroneAKOS0050880585-(2-{[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}ethyl)-3,3-spiro-2-(5,5-dimethyl cyclohexane-1,3-dionyl)dihydro-2H-pyrrolo[3,4-d]isoxazole-4,6-(3H,5H-dione3H-961Spiro[cyclohexane-1,3'(3'aH)-[2H]pyrrolo[3,4-d]isoxazole]-2,4',6,6'(5'H,6'aH)-tetrone, 5'-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4,4-dimethyl-5-(2-([3-CHLORO-5-(TRIFLUOROMETHYL)-2-PYRIDINYL]AMINO)ETHYL)-3,3-SPIRO-2-(5,5-DIMETHYL CYCLOHEXANE-1,3-DIONYL)DIHYDRO-2H-PYRROLO[3,4-D]ISOXAZOLE-4,6-(3H,5H)-DIONE
데이터베이스 식별자
- CAS
338410-30-3
물성
구조 계산 물성보충 중
- XLogP
- 1.7
- 극성 표면적
- 118 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 11
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 33
- 형식 전하
- 0
- 복잡도
- 862
물리화학적 성질
- 끓는 점
- 659 · 659.0±65.0 °C(Predicted)
- 밀도
- 1.55 · 1.55±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 1.93 · 1.93±0.10(Predicted)
관련 반응
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