(3S,8S)-3-(4-cyclohexylmethoxy-phenyl)-8-{(S)-2-[4-(2,3-dimethyl-pyridin-4-yl)-phenyl]-1-methoxycarbonyl-ethylcarbamoyl}-2,3,8,9-tetrahydro-6H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylic acid tert-butyl ester
기본 정보
- 표준 SMILES
COC(=O)[C@H](Cc1ccc(-c2ccnc(C)c2C)cc1)NC(=O)[C@@H]1Cc2cc3c(cc2CN1C(=O)OC(C)(C)C)O[C@@H](c1ccc(OCC2CCCCC2)cc1)CO3- InChIKey
WBMGIEPKPCDHAD-IWJNXRQDSA-N- 분자식
- C47H55N3O8
- 평균 분자량
- 790 g/mol
- 단동위원소 질량
- 789.39891572
이름 및 식별자
- 우선 이름
- (3S,8S)-3-(4-cyclohexylmethoxy-phenyl)-8-{(S)-2-[4-(2,3-dimethyl-pyridin-4-yl)-phenyl]-1-methoxycarbonyl-ethylcarbamoyl}-2,3,8,9-tetrahydro-6H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylic acid tert-butyl ester
- IUPAC
- tert-butyl (3S,8S)-3-[4-(cyclohexylmethoxy)phenyl]-8-[[(2S)-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylate
이름 및 동의어
SCHEMBL539801WBMGIEPKPCDHAD-IWJNXRQDSA-N(3S,8S)-3-(4-cyclohexylmethoxy-phenyl)-8-{(S)-2-[4-(2,3-dimethyl-pyridin-4-yl)-phenyl]-1-methoxycarbonyl-ethylcarbamoyl}-2,3,8,9-tetrahydro-6H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylic acid tert-butyl ester
데이터베이스 식별자
- PubChem CID
- 58327529
물성
구조 계산 물성
- XLogP
- 8.8
- 극성 표면적
- 126 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 13
- 무거운 원자 수
- 58
- 형식 전하
- 0
- 복잡도
- 1,350
관련 반응
6건
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