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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
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ChemBase ID:
460305
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Molecular Formular:
C16H19F3N2O3
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Molecular Mass:
344.3288696
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Monoisotopic Mass:
344.13477714
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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
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Cite this record
CBID:460305 http://www.chembase.cn/molecule-460305.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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1-{2-[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-2-oxoethyl}-3-(trifluoromethyl)pyridin-2-one
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Synonyms
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1-{2-[(8-syn)-8-methoxy-3-azabicyclo[3.2.1]oct-3-yl]-2-oxoethyl}-3-(trifluoromethyl)pyridin-2(1H)-one
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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16.287395
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H Acceptors
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3
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H Donor
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0
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LogD (pH = 5.5)
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0.57501566
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LogD (pH = 7.4)
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0.57501566
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Log P
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0.57501566
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Molar Refractivity
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81.4379 cm3
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Polarizability
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30.074438 Å3
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Polar Surface Area
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49.85 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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0
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Log P
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1.34
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LOG S
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-2.85
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Polar Surface Area
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51.54 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent