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1-{2-[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-2-oxoethyl}-3-(trifluoromethyl)-1,2-dihydropyridin-2-one

ChemBase ID: 460305
Molecular Formular: C16H19F3N2O3
Molecular Mass: 344.3288696
Monoisotopic Mass: 344.13477714
SMILES and InChIs

SMILES:
c1(c(=O)n(CC(=O)N2C[C@@H]3[C@@H]([C@H](C2)CC3)OC)ccc1)C(F)(F)F
Canonical SMILES:
CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)Cn1cccc(c1=O)C(F)(F)F
InChI:
InChI=1S/C16H19F3N2O3/c1-24-14-10-4-5-11(14)8-21(7-10)13(22)9-20-6-2-3-12(15(20)23)16(17,18)19/h2-3,6,10-11,14H,4-5,7-9H2,1H3/t10-,11+,14+
InChIKey:
ZACJOSQBHAIBIQ-YABSGUDNSA-N

Cite this record

CBID:460305 http://www.chembase.cn/molecule-460305.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{2-[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-2-oxoethyl}-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
IUPAC Traditional name
1-{2-[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-2-oxoethyl}-3-(trifluoromethyl)pyridin-2-one
Synonyms
1-{2-[(8-syn)-8-methoxy-3-azabicyclo[3.2.1]oct-3-yl]-2-oxoethyl}-3-(trifluoromethyl)pyridin-2(1H)-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 16.287395  H Acceptors
H Donor LogD (pH = 5.5) 0.57501566 
LogD (pH = 7.4) 0.57501566  Log P 0.57501566 
Molar Refractivity 81.4379 cm3 Polarizability 30.074438 Å3
Polar Surface Area 49.85 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.34  LOG S -2.85 
Polar Surface Area 51.54 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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