N-Boc-(1S)-3-[3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-exo-8-azabicyclo[3.2.1]oct-8-yl]-1-phenyl-1-propanamine
기본 정보
- CAS
376348-70-8- 표준 SMILES
Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)OC(C)(C)C)c1ccccc1- InChIKey
RFEKTEIXVDWMKV-GVWQBGCGSA-N- 분자식
- C27H41N5O2
- 평균 분자량
- 467.6 g/mol
- 단동위원소 질량
- 467.32602557
이름 및 식별자
- 우선 이름
- N-Boc-(1S)-3-[3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-exo-8-azabicyclo[3.2.1]oct-8-yl]-1-phenyl-1-propanamine
- IUPAC
- tert-butyl N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamate
- 영어명
- ((S)-3-[3-(3-Isopropyl-5-methyl-[1,2,4]triazol-4-yl)-8-aza-bicyclo[3.2.1]oct-8-yl]-1-phenyl-propyl)-carbamic acid tert-butyl ester
- 분자식
- C27H41N5O2
- 분자량
- 467.65
이름 및 동의어
376348-70-8N-Boc-(1S)-3-[3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-exo-8-azabicyclo[3.2.1]oct-8-yl]-1-phenyl-1-propanaminetert-butyl N-[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamatetert-butyl N-[(1S)-3-{3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl}-1-phenylpropyl]carbamateN-Boc-(1S)-3-[3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-exo-8-azabicyclo[3.2.1]oct-8-yl]-1-phenSCHEMBL12611668DTXSID20675719AKOS030242021tert-Butyl [(1S)-3-{3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl}-1-phenylpropyl]carbamate[(1S)-3-[(3-Maraviroc Impurity 18tert-Butyl (1S)-3-[3-(3-Isopropyl-5-Methyl-4H-1,2,4-triazol-4-yl)-exo-8-azabicyclo [3.2.1]oct-8-yl]-1-phenylpropylcarbaMate
이름 더 보기
((S)-3-[3-(3-Isopropyl-5-methyl-[1,2,4]triazol-4-yl)-8-aza-bicyclo[3.2.1]oct-8-yl]-1-phenyl-propyl)-carbamic acid tert-butyl estertert-butyl ((S)-3-((1R,3R,5S)-3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl)-1-phenylpropyl)carbamate
물성
구조 계산 물성
- XLogP
- 4.7
- 극성 표면적
- 72.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 9
- 무거운 원자 수
- 34
- 형식 전하
- 0
- 복잡도
- 660
물리화학적 성질
- 밀도
- 1.19 · 1.19±0.1 g/cm3(Predicted)
- 용해도
- 클로로포름, 디클로로메탄, 에틸아세테이트, 메탄올에 용해됨
- 산도 계수 (pKa)
- 11.99 · 11.99±0.46(Predicted)
- 물리적 상태
- 회백색 고체(거품)
화학적 성질
Off-White Solid (Foam)
화학 및 산업
응용 분야
용도N-Boc-(1S)-3-[3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-exo-8-azabicyclo[3.2.1]oct-8-yl]-1-phenyl-1-propanamine (cas# 376348-70-8) is a compound useful in organic synthesis.
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