[1-(6-{5-[6-(4-{2-[4-Cyano-1-(2-methoxycarbonylamino-butyryl)-pyrrolidin-2-yl]-3H-imidazol-4-yl}-phenyl)-naphthalen-2-yl]-1H-imidazol-2-yl}-5-aza-spiro[2.4]heptane-5-carbonyl)-2-methyl-propyl]-carbamic acid methyl ester
기본 정보
- 표준 SMILES
CCC(NC(=O)OC)C(=O)N1CC(C#N)CC1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc(C6CC7(CC7)CN6C(=O)C(NC(=O)OC)C(C)C)[nH]5)ccc4c3)cc2)[nH]1- InChIKey
UEMFEXGSZFOFBO-UHFFFAOYSA-N- 분자식
- C46H51N9O6
- 평균 분자량
- 826 g/mol
이름 및 식별자
- 우선 이름
- [1-(6-{5-[6-(4-{2-[4-Cyano-1-(2-methoxycarbonylamino-butyryl)-pyrrolidin-2-yl]-3H-imidazol-4-yl}-phenyl)-naphthalen-2-yl]-1H-imidazol-2-yl}-5-aza-spiro[2.4]heptane-5-carbonyl)-2-methyl-propyl]-carbamic acid methyl ester
- IUPAC
- methyl N-[1-[6-[5-[6-[4-[2-[4-cyano-1-[2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
이름 및 동의어
SCHEMBL204181UEMFEXGSZFOFBO-UHFFFAOYSA-N[1-(6-{5-[6-(4-{2-[4-Cyano-1-(2-methoxycarbonylamino-butyryl)-pyrrolidin-2-yl]-3H-imidazol-4-yl}-phenyl)-naphthalen-2-yl]-1H-imidazol-2-yl}-5-aza-spiro[2.4]heptane-5-carbonyl)-2-methyl-propyl]-carbamic acid methyl ester
데이터베이스 식별자
- PubChem CID
- 66620510
물성
구조 계산 물성
- XLogP
- 5.5
- 극성 표면적
- 198 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 13
- 무거운 원자 수
- 61
- 형식 전하
- 0
- 복잡도
- 1,640
관련 반응
5건
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