기본 정보
- CAS
421552-35-4- 표준 SMILES
NC(=O)c1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314- InChIKey
QAICPHMNUHNDMC-PIBUYISVNA-N- 분자식
- C21H24N2O4
- 평균 분자량
- 368.4 g/mol
- 단동위원소 질량
- 368.17360725
이름 및 식별자
- 우선 이름
- 3-Desoxy-3-carboxamidonaltrexone
- IUPAC
- (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
- 영어명
- Samidorphan
- 분자식
- C21H24N2O4
- 분자량
- 368.43
이름 및 동의어
421552-35-43-desoxy-3-carboxamidonaltrexone3-CarboxamidonaltrexoneCHEMBL56695(4R,4aS,7aR,12bS)-3-(Cyclopropylmethyl)-4a-hydroxy-7-oxo-2,3,4,4a,5,6,7,7a-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamideNaltrexone Impurity 808HM2B5K3BRSCHEMBL2785528QAICPHMNUHNDMC-WUHBCXKYSA-NARD193879BDBM50128411PD181366
이름 더 보기
SamidorphanSamidorphan N-1Samidorphan ImpuritySamidorphan Impurity 30Morphinan-3-carboxamide, 17-(cyclopropylmethyl)-4,5-epoxy-14-hydroxy-6-oxo-, (5α)-
HY-170033(5a)-17-(cyclopropylmethyl)-14-hydroxy-6-oxo-4,5-epoxymorphinan-3-carboxamide(5alpha)-17-(Cyclopropylmethyl)-4,5-epoxy-14-hydroxy-6-oxomorphinan-3-carboxamide17-(Cyclopropylmethyl)-4,5-epoxy-14-hydroxy-6-oxomorphinan-3-carboxamide, (5alpha)-5a)-17-(Cyclopropylmethyl)-4,5-epoxy-14-hydroxy-6-oxomorphinan-3-carboxamideMorphinan-3-carboxamide, 17-(cyclopropylmethyl)-4,5-epoxy-14-hydroxy-6-oxo-, (5alpha)-4-cyclopropylmethyl-17-hydroxy-14-oxo-(1S,5R,13R,17S)-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-triene-10-carboxamideSamidorphan SA-05 impurity; Morphinan-3-carboxamide, 17-(cyclopropylmethyl)-4,5-epoxy-14-hydroxy-6-oxo-, (5a)- (9CI, ACI); (5a)-17-(Cyclopropylmethyl)-4,5-epoxy-14-hydroxy-6-oxomorphinan-3-carboxamide (ACI)
데이터베이스 식별자
- CAS
421552-35-4- PubChem CID
- 10021946
- ChEMBL
CHEMBL56695- UNII
- 8HM2B5K3BR
- Nikkaji
- J1.563.632G
물성
구조 계산 물성
- XLogP
- 1.2
- 극성 표면적
- 92.9 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 27
- 형식 전하
- 0
- 복잡도
- 708
물리화학적 성질
- 끓는 점
- 547.2 · 547.2±50.0 °C(Predicted)
- 밀도
- 1.47 · 1.47±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 13.22 · 13.22±0.20(Predicted)
- InChIKey
- QAICPHMNUHNDMC-PIBUYISVNA-N
- SMILES
- O[C@]12CCC(=O)[C@]3([H])OC4=C(C=CC5C[C@@]1([H])N(CC1CC1)CC[C@@]23C4=5)C(=O)N |&1:1,6,15,24,r|
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