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60723-43-5 molecular structure
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(S)-(6-methoxyquinolin-4-yl)[(2R,4S)-5-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl acetate

ChemBase ID: 814635
Molecular Formular: C20H22N2O4
Molecular Mass: 354.39968
Monoisotopic Mass: 354.15795719
SMILES and InChIs

SMILES:
O(C(=O)C)[C@H]([C@@H]1N2CC[C@@H](C1)C(=O)C2)c1c2c(ccc(c2)OC)ncc1
Canonical SMILES:
COc1ccc2c(c1)c(ccn2)[C@@H]([C@H]1C[C@@H]2CCN1CC2=O)OC(=O)C
InChI:
InChI=1S/C20H22N2O4/c1-12(23)26-20(18-9-13-6-8-22(18)11-19(13)24)15-5-7-21-17-4-3-14(25-2)10-16(15)17/h3-5,7,10,13,18,20H,6,8-9,11H2,1-2H3/t13-,18+,20-/m0/s1
InChIKey:
JYRRDLVMUWTZKM-VIZZQPHQSA-N

Cite this record

CBID:814635 http://www.chembase.cn/molecule-814635.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(S)-(6-methoxyquinolin-4-yl)[(2R,4S)-5-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl acetate
IUPAC Traditional name
(S)-(6-methoxyquinolin-4-yl)[(2R,4S)-5-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl acetate
Synonyms
(S)-(6-methoxyquinolin-4-yl)((2R,4S)-5-oxoquinuclidin-2-yl)methyl acetate
CAS Number
60723-43-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O36835 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O36835 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.178755  H Acceptors
H Donor LogD (pH = 5.5) 1.7798647 
LogD (pH = 7.4) 1.8877139  Log P 1.8892487 
Molar Refractivity 95.1433 cm3 Polarizability 38.77209 Å3
Polar Surface Area 68.73 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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