기본 정보
- CAS
709031-43-6- 표준 SMILES
CC(C)(C)OC(=O)N[C@H](C(=O)N1[C@H](C#N)C[C@@H]2C[C@@H]21)C12CC3CC(CC(O)(C3)C1)C2- InChIKey
DZEAFYQJPRVNIQ-FPXKHEBGSA-N- 분자식
- C23H33N3O4
- 평균 분자량
- 415.5 g/mol
- 단동위원소 질량
- 415.24710654
이름 및 식별자
- 우선 이름
- Boc-saxagliptin
- IUPAC
- tert-butyl N-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamate
- 영어명
- N-[(1S)-2-[(1S,3S,5S)-3-Cyano-2-azabicyclo[3.1.0]hex-2-yl]-1-(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)-2-oxoethyl]carbamic acid 1,1-dimethylethyl ester
- 분자식
- C23H33N3O4
- 분자량
- 415.53
이름 및 동의어
Boc-Saxagliptin709031-43-6RefChem:330062Saxagliptin Impurity 21tert-Butyl [(1S)-2-((1S,3S,5S)-3-Cyano-2-azabicyclo[3.1.0]hex-2-yl)-1-(3-hydroxytricyclo[3.3.1.1(3,7)]dec-1-yl)-2-oxoethyl]carbamate6C6HNK5KEFSCHEMBL3508104DTXSID10694893DZEAFYQJPRVNIQ-FPXKHEBGSA-Ntert-butyl ((S)-2-((1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-1-((1r,3R,5R,7S)-3-hydroxyadamantan-1-yl)-2-oxoethyl)carbamateAKOS015901456NS00008332
이름 더 보기
Saxagliptin Impurity 60Saxagliptin interMediate 4SXG-III Impurity of SaxagliptinSaxagliptin BOC Protected ImpuritySaxagliptin Hydrochloride(Dihydrate) BOC protectedtert-Butyl [(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]he...N-[(1S)-2-[(1S,3S,5S)-3-Cyano-2-azabicyclo[3.1.0]hex-2-yl]-1-(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)ert-butylN-[2-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-1-(3-hydroxy-1-adamantyl)-2-oxoethyl]carbamatetert-Butyl [(1S)-2-((1S,3S,5S)-3-Cyano-2-azabicyclo[3.1.0]hex-2-yl)-1-(3-hydroxytricyclo[3.3.1.1(3,7
3-cyano-(alphaS)-alpha-(3-hydroxytricyclo[3.3.1.13,7)dec-1-yl)-beta-oxo-(1S ,3S,5S)-2-azabicyclo[3.1.0]hexane-2-ethanecarbamic acid, 1,1-dimethylethyl ester3-cyano-(alphaS)-alpha-(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)-beta-oxo-(1S,3S,5S)-2-azabicyclo[3.1.0]hexane-2-ethanecarbamic acid, 1,1-dimethylethyl esterCarbamic acid, N-a[(1S)a-a2-a[(1S,a3S,a5S)a-a3-acyano-a2-aazabicyclo[3.1.0]ahex-a2-ayl]a-a1-a(3-ahydroxytricyclo[3.3.a1.13,a7]adec-a1-ayl)a-a2-aoxoethyl]a-a, 1,a1-adimethylethyl estertert-Butyl [(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-(3-hydroxyadamantan-1-yl)-2-oxoethyl]carbamatetert-butyl N-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-(3-hydroxyadamantan-1-yl)-2-oxoethyl]carbamate
데이터베이스 식별자
- CAS
709031-43-6- PubChem CID
- 51358360
- DTXSID
DTXSID10694893- UNII
- 6C6HNK5KEF
물성
구조 계산 물성
- XLogP
- 2.4
- 극성 표면적
- 103 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 30
- 형식 전하
- 0
- 복잡도
- 810
물리화학적 성질
- 끓는 점
- 624.7 · 624.7±40.0 °C(Predicted)
- 밀도
- 1.29 · 1.29
- 산도 계수 (pKa)
- 11.45 · 11.45±0.46(Predicted)
- 물리적 상태
- 가루
- LogP
- 77.2 at · 77.2 at 23℃
안전 및 규제
안전 데이터
- 신호 어
- Warning
- 유해·위험 문구
- 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H302
화학 및 산업
공급사56 곳
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