기본 정보
- CAS
156130-41-5- 표준 SMILES
C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)O)CC[C@@]1(C)c1cccc(O)c1- InChIKey
KSBSLJKYJXTATP-WCAVRKLYSA-N- 분자식
- C23H29NO3
- 평균 분자량
- 367.5 g/mol
- 단동위원소 질량
- 367.21474379
개요
an alvimopan metabolite; structure in first source
이름 및 식별자
- 우선 이름
- Adl-08-0011
- IUPAC
- (2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoic acid
- 영어명
- (alphaS,3R,4R)-4-(3-Hydroxyphenyl)-3,4-dimethyl-alpha-(phenylmethyl)-1-piperidinepropanoic acid
- 분자식
- C23H29NO3
- 분자량
- 367.48
이름 및 동의어
156130-41-5ADL 08-0011ADL-08-00111-Piperidinepropanoic acid, 4-(3-hydroxyphenyl)-3,4-dimethyl-alpha-(phenylmethyl)-, (alphaS,3R,4R)-ADL-08-0011, (+)-3I1G16537O1-Piperidinepropanoic acid, 4-(3-hydroxyphenyl)-3,4-dimethyl-alpha-(phenylmethyl)-, (3R-(1(S*),3alpha,4alpha))-RefChem:915179Alvimopan Metabolite(S)-2-Benzyl-3-((3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl)propanoic acidCHEMBL4441036(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoic acid
이름 더 보기
Alvimopan Metabolite -2AlviMopan Metabolite (ADL 08-0011)AlviMopan AMide Hydrolyzed Metabolite(R)-2-Benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpipe...(R)-2-Benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoic acid(αS,3R,4R)-4-(3-Hydroxyphenyl)-3,4-diMethyl-α-(phenylMethyl)-1-piperidinepropanoic Acid
(S)-2-Benzyl-3-((3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl)propanoicacid(S)-2-benzyl-3-[(3R,4R)-4-(3-Hydroxyphenyl)-3,4-diMethylpiperidin-1-yl]propanoic acidUNII-3I1G16537OAlvimopan Impurity 4ALVIMOPAN METABOLITE H3orb1705832SCHEMBL3770460DTXSID30433261
데이터베이스 식별자
- CAS
156130-41-5- PubChem CID
- 9951118
- DTXSID
DTXSID30433261- ChEMBL
CHEMBL4441036- UNII
- 3I1G16537O
- Nikkaji
- J605.678D
물성
구조 계산 물성
- XLogP
- 2.3
- 극성 표면적
- 60.8 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 27
- 형식 전하
- 0
- 복잡도
- 490
물리화학적 성질
- 끓는 점
- 552.5 · 552.5±50.0 °C(Predicted)
- 밀도
- 1.131 · 1.131
- 저장 조건
- 2 · 2-8°C
- 산도 계수 (pKa)
- 3.78 · 3.78±0.10(Predicted)
화학 및 산업
응용 분야
용도ADL 08-0011 is a metabolite of Alvimopan (A575800). Alvimopan amide hydrolized metabolite.
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