Unii-cvo3TI9K02
기본 정보
- CAS
188680-71-9- 표준 SMILES
COC(=O)[C@H]1[C@@H](c2ccc(C)cc2)C[C@@H]2CC[C@H]1N2C/C=C/I- InChIKey
YYCOWMQMXNLRHZ-DXWKFQSLSA-N- 분자식
- C19H24INO2
- 평균 분자량
- 425.3 g/mol
- 단동위원소 질량
- 425.08518
이름 및 식별자
- 우선 이름
- Unii-cvo3TI9K02
- IUPAC
- methyl (1R,2S,3S,5S)-8-[(E)-3-iodoprop-2-enyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
- 영어명
- (E)-N-3-(Iodoprop-2-enyl)2beta-carbomethoxy-3beta-(p-tolyl)-nortropan
- 분자식
- C19H24INO2
- 분자량
- 425.3
이름 및 동의어
188680-71-9PE2IUNII-CVO3TI9K02PE 2ICVO3TI9K02PE-2ICHEMBL538876methyl (1R,2S,3S,5S)-8-[(E)-3-iodoprop-2-enyl]-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate8-Azabicyclo(3.2.1)octane-2-carboxylic acid, 8-((2E)-3-iodo-2-propen-1-yl)-3-(4-methylphenyl)-, methyl ester, (1R,2S,3S,5S)-Methyl (1S,3S,4S,5R)-8-((E)-3-iodoallyl)-3-(p-tolyl)-8-azabicyclo(3.2.1)octane-4-carboxylate(E)-N-3-(IODOPROP-2-ENYL)2beta-CARBOMETHOXY-3beta-(P-TOLYL)-NORTROPANSCHEMBL29370839
이름 더 보기
(E)-N-3-(IODOPROP-2-ENYL)2β-CARBOMETHOXY-3β-(P-TOLYL)-NORTROPAN(E)-N-3-Iodoprop-2-enyl)-2(-carbomethoxy-3(-(p-tolyl)-nortropane8-AZABICYCLO[3.2.1]OCTANE-2-CARBOXYLIC ACID, 8-[(2E)-3-IODO-2-PROPENYL]-3-(4-METHYLPHENYL)-, METHYL ESTER, (1R,2S,3S,5S)-8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 8-[(2E)-3-iodo-2-propen-1-yl]-3-(4-methylphenyl)-, methyl ester, (1R,2S,3S,5S)-
BDBM50296782N-(3-IODOPROP-2E-ENYL)-2 BETA-CARBOMETHOXY-3 BETA-(4-METHYLPHENYL)NORTROPAN(1R,2S,3S,5S)-methyl 8-((E)-3-iodoallyl)-3-p-tolyl-8-azabicyclo[3.2.1]octane-2-carboxylate8-AZABICYCLO(3.2.1)OCTANE-2-CARBOXYLIC ACID, 8-(3-IODO-2-PROPENYL)-3-(4-METHYLPHENYL)-, METHYL ESTER, (1R-(1.ALPHA.,2.ALPHA.,3.ALPHA.,5.ALPHA.,8(E)))-8-Azabicyclo(3.2.1)octane-2-carboxylic acid, 8-(3-iodo-2-propenyl)-3-(4-methylphenyl)-, methyl ester, (1R-(1alpha,2alpha,3alpha,5alpha,8(E)))-
데이터베이스 식별자
- CAS
188680-71-9- PubChem CID
- 10741033
- ChEMBL
CHEMBL538876- UNII
- CVO3TI9K02
- Nikkaji
- J833.242H
물성
구조 계산 물성
- XLogP
- 4.1
- 극성 표면적
- 29.5 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 23
- 형식 전하
- 0
- 복잡도
- 445
물리화학적 성질
- 끓는 점
- 457.6 · 457.6±45.0 °C(Predicted)
- 밀도
- 1.424 · 1.424±0.06 g/cm3(Predicted)
- 용해도
- soluble in Dichloromethane;
- 산도 계수 (pKa)
- 8.1 · 8.10±0.60(Predicted)
- 물리적 상태
- solid with some brown inclusion
- 색상
- 오프 화이트
화학적 성질
Yellowish to colourless solid
관련 반응
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