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1-(2-{1-oxa-7-azaspiro[3.5]nonan-7-yl}-2-oxoethyl)-3-(trifluoromethyl)-1,2-dihydropyridin-2-one

ChemBase ID: 410820
Molecular Formular: C15H17F3N2O3
Molecular Mass: 330.3022896
Monoisotopic Mass: 330.11912707
SMILES and InChIs

SMILES:
c1(c(=O)n(CC(=O)N2CCC3(OCC3)CC2)ccc1)C(F)(F)F
Canonical SMILES:
O=C(N1CCC2(CC1)CCO2)Cn1cccc(c1=O)C(F)(F)F
InChI:
InChI=1S/C15H17F3N2O3/c16-15(17,18)11-2-1-6-20(13(11)22)10-12(21)19-7-3-14(4-8-19)5-9-23-14/h1-2,6H,3-5,7-10H2
InChIKey:
FWMPJNJQHYHTJF-UHFFFAOYSA-N

Cite this record

CBID:410820 http://www.chembase.cn/molecule-410820.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-{1-oxa-7-azaspiro[3.5]nonan-7-yl}-2-oxoethyl)-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
IUPAC Traditional name
1-(2-{1-oxa-7-azaspiro[3.5]nonan-7-yl}-2-oxoethyl)-3-(trifluoromethyl)pyridin-2-one
Synonyms
1-[2-(1-oxa-7-azaspiro[3.5]non-7-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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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 16.292702  H Acceptors
H Donor LogD (pH = 5.5) -0.107702024 
LogD (pH = 7.4) -0.10770202  Log P -0.10770202 
Molar Refractivity 77.1933 cm3 Polarizability 28.27049 Å3
Polar Surface Area 49.85 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.78  LOG S -2.27 
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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