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1-{2-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one
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ChemBase ID:
360039
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Molecular Formular:
C20H26N4O3
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Molecular Mass:
370.44544
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Monoisotopic Mass:
370.20049071
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SMILES and InChIs
SMILES:
c1(c(onc1C)C)CN1C[C@@H]2N(C(=O)Cn3c(=O)cccc3)C[C@H](C1)CC2
Canonical SMILES:
O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C)Cn1ccccc1=O
InChI:
InChI=1S/C20H26N4O3/c1-14-18(15(2)27-21-14)12-22-9-16-6-7-17(11-22)24(10-16)20(26)13-23-8-4-3-5-19(23)25/h3-5,8,16-17H,6-7,9-13H2,1-2H3/t16-,17+/m0/s1
InChIKey:
BIMFOXASJNKRSE-DLBZAZTESA-N
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Cite this record
CBID:360039 http://www.chembase.cn/molecule-360039.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-{2-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one
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IUPAC Traditional name
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1-{2-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}pyridin-2-one
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Synonyms
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1-(2-{(1S*,5R*)-3-[(3,5-dimethylisoxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}-2-oxoethyl)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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16.245743
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H Acceptors
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4
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H Donor
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0
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LogD (pH = 5.5)
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-2.3104658
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LogD (pH = 7.4)
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-0.5422821
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Log P
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0.19608653
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Molar Refractivity
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104.3095 cm3
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Polarizability
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38.75924 Å3
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Polar Surface Area
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69.89 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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5
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H Donor
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0
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Log P
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0.45
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LOG S
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-2.29
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Polar Surface Area
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71.58 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