기본 정보
- CAS
1250993-22-6- 표준 SMILES
CC(C)(C)OC(=O)N1CC[C@@H]2[C@@H](C[C@H](CO)N2C(=O)OCc2ccccc2)C1- InChIKey
IRIHPXWSQWONCW-RCCFBDPRSA-N- 분자식
- C21H30N2O5
- 평균 분자량
- 390.5 g/mol
- 단동위원소 질량
- 390.21547206
이름 및 식별자
- 우선 이름
- Racemic-(2R,3aS,7aR)-1-benzyl 5-tert-butyl 2-(hydroxymethyl)hexahydro-1H-pyrrolo[3,2-c]pyridine-1,5(6H)-dicarboxylate
- IUPAC
- 1-O-benzyl 5-O-tert-butyl (2R,3aS,7aR)-2-(hydroxymethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1,5-dicarboxylate
- 영어명
- Racemic-(2R,3aS,7aR)-1-benzyl 5-tert-butyl 2-(hydroxymethyl)hexahydro-1H-pyrrolo[3,2-c]pyridine-1,5(6H)-dicarboxylate
- 분자식
- C21H30N2O5
- 분자량
- 390.47
이름 및 동의어
1250993-22-6Racemic-(2R,3aS,7aR)-1-benzyl 5-tert-butyl 2-(hydroxymethyl)hexahydro-1H-pyrrolo[3,2-c]pyridine-1,5(6H)-dicarboxylate1-Benzyl 5-(tert-butyl) (2R,3aS,7aR)-2-(hydroxymethyl)hexahydro-1H-pyrrolo[3,2-c]pyridine-1,5(4H)-dicarboxylate1-O-benzyl 5-O-tert-butyl (2R,3aS,7aR)-2-(hydroxymethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1,5-dicarboxylateMFCD26131382AKOS037647854AS-75044CS-03382781-benzyl 5-tert-butyl (2R,3aS,7aR)-2-(hydroxymethyl)-octahydro-1H-pyrrolo[3,2-c]pyridine-1,5-dicarboxylateO1-benzyl O5-tert-butyl (2R,3aS,7aR)-2-(hydroxymethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1,5-dicarboxylateREL-(2R,3AS,7AR)-1-BENZYL 5-TERT-BUTYL 2-(HYDROXYMETHYL)HEXAHYDRO-1H-PYRROLO[3,2-C]PYRIDINE-1,5(6H)-DICARBOXYLATERacemic-(2R,3aS,7aR)-1-benzyl 5-tert-butyl 2-(hydroxymethyl)hexahydro-1H-pyrrolo[3,2-c]pyridine-1,5(6H)-dicarboxylate(WX110493)
이름 더 보기
1H-Pyrrolo[3,2-c]pyridine-1,5(4H)-dicarboxylic acid, hexahydro-2-(hydroxymethyl)-, 5-(1,1-dimethylethyl) 1-(phenylmethyl) ester, (2R,3aS,7aR)-rel-
물성
구조 계산 물성
- XLogP
- 2.5
- 극성 표면적
- 79.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 28
- 형식 전하
- 0
- 복잡도
- 555
물리화학적 성질
- 끓는 점
- 526.3 · 526.3±45.0 °C(Predicted)
- 밀도
- 1.194 · 1.194±0.06 g/cm3(Predicted)
- 산도 계수 (pKa)
- 14.72 · 14.72±0.10(Predicted)
화학 및 산업
공급사4 곳
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