(2R,3R,10bS)-3-(2,2-dimethylpropanoyl)-2-(3,4,5-trimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
기본 정보
- CAS
293313-09-4- 표준 SMILES
COc1cc([C@H]2[C@H](C(=O)C(C)(C)C)N3C=Cc4ccccc4[C@H]3C2(C#N)C#N)cc(OC)c1OC- InChIKey
NJKVAFLMZSCYOK-ARNLJNQMSA-N- 분자식
- C28H29N3O4
- 평균 분자량
- 471.5 g/mol
이름 및 식별자
- 우선 이름
- (2R,3R,10bS)-3-(2,2-dimethylpropanoyl)-2-(3,4,5-trimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
- IUPAC
- (2R,3R,10bS)-3-(2,2-dimethylpropanoyl)-2-(3,4,5-trimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
- 영어명
- 3-(2,2-dimethylpropanoyl)-2-(3,4,5-trimethoxyphenyl)-2,3-dihydropyrrolo[2,1-a]isoquinoline-1,1(10bH)-dicarbonitrile
- 분자식
- C28H29N3O4
- 분자량
- 471.55
이름 및 동의어
293313-09-4(2R,3R,10bS)-3-(2,2-dimethylpropanoyl)-2-(3,4,5-trimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrileChemDivAM_001094ChemDiv1_025168Oprea1_654891HMS658H22STK755353AKOS0017146853-(2,2-dimethylpropanoyl)-2-(3,4,5-trimethoxyphenyl)-2,3-dihydropyrrolo[2,1-a]isoquinoline-1,1(10bH)-dicarbonitrileAG-205/37022147SR-01000515581SR-01000515581-1
이름 더 보기
Pyrrolo[2,1-a]isoquinoline-1,1(10bH)-dicarbonitrile, 3-(2,2-dimethyl-1-oxopropyl)-2,3-dihydro-2-(3,4,5-trimethoxyphenyl)-, (2R,3R,10bS)-rel-
(2R,3R,10bS)-3-(2,2-dimethylpropanoyl)-2-(3,4,5-trimethoxyphenyl)-2,3-dihydropyrrolo[2,1-a]isoquinoline-1,1(10bH)-dicarbonitrile(2R,3R,10bS)-3-pivaloyl-2-(3,4,5-trimethoxyphenyl)-2,3-dihydropyrrolo[2,1-a]isoquinoline-1,1(10bH)-dicarbonitrile3-(2,2-DIMETHYLPROPANOYL)-2-(3,4,5-TRIMETHOXYPHENYL)-1H,2H,3H,10BH-PYRROLO[2,1-A]ISOQUINOLINE-1,1-DICARBONITRILE
물성
구조 계산 물성
- XLogP
- 4.3
- 극성 표면적
- 95.6 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 35
- 형식 전하
- 0
- 복잡도
- 907
물리화학적 성질
- 끓는 점
- 683.037 · 683.037±55.00 °C(Press: 760.00 Torr)(predicted)
- 밀도
- 1.256 · 1.256±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 산도 계수 (pKa)
- -1.32 · -1.320±0.70(predicted)
관련 반응
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