기본 정보
- CAS
651324-09-3- 표준 SMILES
C=CCN(CC=C)[C@H]1CC(C(=O)OCC)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O- InChIKey
UFUJITNCLJSDST-PWRODBHTSA-N- 분자식
- C22H36N2O4
- 평균 분자량
- 392.5 g/mol
이름 및 식별자
- 우선 이름
- Ethyl (3R,4R,5S)-4-(acetylamino)-5-(di-2-propen-1-ylamino)-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylate
- IUPAC
- ethyl (3R,4R,5S)-4-acetamido-5-[bis(prop-2-enyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate
- 영어명
- (3R,4R,5S)-ethyl 4-acetamido-5-(diallylamino)-3-(pentan-3-yloxy)cyclohex-1-enecarboxylate
- 분자식
- C22H36N2O4
- 분자량
- 392.53
이름 및 동의어
651324-09-38SC93WP8S9Ethyl (3R,4R,5S)-4-(acetylamino)-5-(di-2-propen-1-ylamino)-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylateRefChem:1084676(3R,4R,5S)-ethyl 4-acetamido-5-(diallylamino)-3-(pentan-3-yloxy)cyclohex-1-enecarboxylateethyl (3R,4R,5S)-4-acetamido-5-[bis(prop-2-enyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylateOseltamivir impurity-10ethyl (3R,4R,5S)-4-acetamido-5-(diallylamino)-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylateOseltamivir N-1ethyl (3r,4r,5s)-4-n-acetylamino-5-n,n-diallylamino-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylateSCHEMBL28415450WZG0107
이름 더 보기
Diallylamino acetamideOseltamivir Intermediate 2Intermediate of oseltamivirOseltamivir intermediate N-1(3R,4R,5S)-ethyl 4-acetamido-5-(diallylamino)-3-(p1-Cyclohexene-1-carboxylic acid,4-(acetylamino)-5-(di-2-prop...4-ACETYLAMINO-5-DIALLYLAMINO-3-(1-ETHYLPROPOXY)-1-FORMIC ACID ETHYL ESTER-1- CYCLOHEXENE
AC-37400DB-097276CS-0164901(3R,4R,5S)-Ethyl 4-acetamido-5-(diallylamino)-3-(pentan-3-yloxy)cyclohex-1-enecarboxylate (Oseltamivir Impurity pound(c)1-Cyclohexene-1-carboxylic acid, 4-(acetylamino)-5-(di-2-propenylamino)-3-(1-ethylpropoxy)-, ethyl ester, (3R,4R,5S)-
데이터베이스 식별자
- CAS
651324-09-3- PubChem CID
- 11961752
- UNII
- 8SC93WP8S9
물성
구조 계산 물성
- XLogP
- 3.4
- 극성 표면적
- 67.9 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 13
- 무거운 원자 수
- 28
- 형식 전하
- 0
- 복잡도
- 559
물리화학적 성질
- 끓는 점
- 527.1 · 527.1±50.0 °C(Predicted)
- 밀도
- 1.04 · 1.04±0.1 g/cm3(Predicted)
- 저장 조건
- 2 · 2-8°C, stored under nitrogen
- 산도 계수 (pKa)
- 14.66 · 14.66±0.70(Predicted)
- InChI
- InChI=1S/C22H36N2O4/c1-7-12-24(13-8-2)19-14-17(22(26)27-11-5)15-20(21(19)23-16(6)25)28-18(9-3)10-4/h7-8,15,18-21H,1-2,9-14H2,3-6H3,(H,23,25)/t19-,20+,21+/m0/s1
- InChIKey
- UFUJITNCLJSDST-PWRODBHTSA-N
- SMILES
- C1(C(OCC)=O)C[C@H](N(CC=C)CC=C)[C@@H](NC(C)=O)[C@H](OC(CC)CC)C=1
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