기본 정보
- CAS
1256584-81-2- 표준 SMILES
CCc1cc2c(cc1N1CCC3(CC1)OCCO3)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O- InChIKey
YHKMUZNWZVUADW-UHFFFAOYSA-N- 분자식
- C28H29N3O3
- 평균 분자량
- 455.5 g/mol
- 단동위원소 질량
- 455.2208918
이름 및 식별자
- 우선 이름
- 8-(1,4-Dioxa-8-aza-spiro[4.5]dec-8-yl)-9-ethyl-6,6-dimethyl-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile
- IUPAC
- 8-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-9-ethyl-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
- 영어명
- Alectinib Impurity 10
- 분자식
- C28H29N3O3
- 분자량
- 455.55
이름 및 동의어
1256584-81-28-(1,4-Dioxa-8-azaspiro[4.5]dec-8-yl)-9-ethyl-6,11-dihydro-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrileSCHEMBL897864YHKMUZNWZVUADW-UHFFFAOYSA-N8-(1,4-Dioxa-8-aza-spiro[4.5]dec-8-yl)-9-ethyl-6,6-dimethyl-11-oxo-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrile9-ethyl-6,6-dimethyl-11-oxo-8-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6,11-dihydro-5H-benzo[b]carbazole-3-carbonitrileAletinib impurity 11Alectinib Impurity 105H-Benzo[b]carbazole-3-carbonitrile, 8-(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)-9-ethyl-6,11-dihydro-6,6-dimethyl-11-oxo-
데이터베이스 식별자
- CAS
1256584-81-2- PubChem CID
- 66834679
물성
구조 계산 물성
- XLogP
- 5
- 극성 표면적
- 78.4 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 34
- 형식 전하
- 0
- 복잡도
- 848
물리화학적 성질
- 끓는 점
- 728.3 · 728.3±60.0 °C(Predicted)
- 밀도
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 13.7 · 13.70±0.40(Predicted)
화학 및 산업
응용 분야
용도8-(1,4-Dioxa-8-azaspiro[4.5]dec-8-yl)-9-ethyl-6,11-dihydro-6,6-dimethyl-11-oxo-5H-benzo[b]carbazole-3-carbonitrile is an intermediate used in the synthesis of Alectinib M4 metabolite (A521150), which is the major active metabolite of Alectinib. Alectinib is an anaplastic lymphoma kinase (ALK) inhibitor and is used to treat non-small-cell lung cancer by blocking the activity of anaplastic lymphoma kinase (ALK).
공급사8 곳
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