기본 정보
- CAS
188564-74-1- 표준 SMILES
COC(=O)C1=C(C)NC(C(F)(F)F)=C(C(=O)OC)C1c1cc([N+](=O)[O-])ccc1OCCCCNC[C@H](O)COc1ccccc1C.Cl- InChIKey
CFAGKDAYSJRBCD-ZUUGHTOGSA-N- 분자식
- C31H37ClF3N3O9
- 평균 분자량
- 688.1 g/mol
- 단동위원소 질량
- 687.2170419
개요
structure in first source
이름 및 식별자
- 우선 이름
- FR-172516
- IUPAC
- dimethyl 4-[2-[4-[[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]amino]butoxy]-5-nitrophenyl]-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
이름 및 동의어
FR172516FR-1725169455G34S68188564-74-1FR 172516RefChem:921814SCHEMBL74972263,5-Dimethyl 1,4-dihydro-4-[2-[4-[[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]amino]butoxy]-5-nitrophenyl]-2-methyl-6-(trifluoromethyl)-3,5-pyridinedicarboxylate hydrochloride3,5-Pyridinedicarboxylic acid, 1,4-dihydro-4-[2-[4-[[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]amino]butoxy]-5-nitrophenyl]-2-methyl-6-(trifluoromethyl)-, 3,5-dimethyl ester, hydrochloride3,5-Pyridinedicarboxylic acid, 1,4-dihydro-4-[2-[4-[[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]amino]butoxy]-5-nitrophenyl]-2-methyl-6-(trifluoromethyl)-, dimethyl ester, monohydrochloride3,5-Pyridinedicarboxylic acid, 1,4-dihydro-4-[2-[4-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]butoxy]-5-nitrophenyl]-2-methyl-6-(trifluoromethyl)-, dimethyl ester, monohydrochloride, [4(S)]-
데이터베이스 식별자
- CAS
188564-74-1- PubChem CID
- 9896310
- UNII
- 9455G34S68
물성
구조 계산 물성
- 극성 표면적
- 161 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 14
- 회전 가능 결합 수
- 16
- 무거운 원자 수
- 47
- 형식 전하
- 0
- 복잡도
- 1,120
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