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1-{2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-oxoethyl}-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
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ChemBase ID:
350071
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Molecular Formular:
C16H17F3N2O3
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Molecular Mass:
342.3129896
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Monoisotopic Mass:
342.11912707
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SMILES and InChIs
SMILES:
c1(c(=O)n(CC(=O)N2C[C@H]3[C@@H](C2)[C@H]2O[C@@H]3CC2)ccc1)C(F)(F)F
Canonical SMILES:
O=C(N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)Cn1cccc(c1=O)C(F)(F)F
InChI:
InChI=1S/C16H17F3N2O3/c17-16(18,19)11-2-1-5-20(15(11)23)8-14(22)21-6-9-10(7-21)13-4-3-12(9)24-13/h1-2,5,9-10,12-13H,3-4,6-8H2/t9-,10+,12+,13-
InChIKey:
DDMIZHHVLUEEHB-QZHINBJYSA-N
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Cite this record
CBID:350071 http://www.chembase.cn/molecule-350071.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-{2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-oxoethyl}-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
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IUPAC Traditional name
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1-{2-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-oxoethyl}-3-(trifluoromethyl)pyridin-2-one
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Synonyms
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1-{2-[(1R*,2R*,6S*,7S*)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-4-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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16.28715
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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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0.15144289
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LogD (pH = 7.4)
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0.1514429
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Log P
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0.1514429
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Molar Refractivity
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79.4471 cm3
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Polarizability
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29.382889 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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3
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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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0.67
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LOG S
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-2.27
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Polar Surface Area
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51.54 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent