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3-[(1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1,6-dimethyl-1,2-dihydropyridin-2-one

ChemBase ID: 322441
Molecular Formular: C22H25FN2O2
Molecular Mass: 368.4445032
Monoisotopic Mass: 368.19000627
SMILES and InChIs

SMILES:
c1(C(=O)N2[C@@H]3C[C@H](C[C@H]2CC3)c2cc(c(cc2)F)C)c(=O)n(c(cc1)C)C
Canonical SMILES:
Cc1cc(ccc1F)[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccc(n(c1=O)C)C
InChI:
InChI=1S/C22H25FN2O2/c1-13-10-15(5-9-20(13)23)16-11-17-6-7-18(12-16)25(17)22(27)19-8-4-14(2)24(3)21(19)26/h4-5,8-10,16-18H,6-7,11-12H2,1-3H3/t16-,17+,18-
InChIKey:
BMIUQMRNVLEWIR-BCDXTJNWSA-N

Cite this record

CBID:322441 http://www.chembase.cn/molecule-322441.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1,6-dimethyl-1,2-dihydropyridin-2-one
IUPAC Traditional name
3-[(1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1,6-dimethylpyridin-2-one
Synonyms
3-{[(3-endo)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-8-yl]carbonyl}-1,6-dimethyl-2(1H)-pyridinone

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11291649 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 3.1229062  LogD (pH = 7.4) 3.1229074 
Log P 3.1229074  Molar Refractivity 105.3756 cm3
Polarizability 39.124634 Å3 Polar Surface Area 40.62 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.94  LOG S -4.4 
Polar Surface Area 42.31 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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