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6-methoxy-3-{[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1,2-dihydroquinolin-2-one
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ChemBase ID:
510093
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Molecular Formular:
C19H25N3O2
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Molecular Mass:
327.4207
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Monoisotopic Mass:
327.19467706
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SMILES and InChIs
SMILES:
c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CN1[C@H]2CN(C[C@@H](C1)CC2)C
Canonical SMILES:
COc1ccc2c(c1)cc(c(=O)[nH]2)CN1C[C@H]2CC[C@@H]1CN(C2)C
InChI:
InChI=1S/C19H25N3O2/c1-21-9-13-3-4-16(12-21)22(10-13)11-15-7-14-8-17(24-2)5-6-18(14)20-19(15)23/h5-8,13,16H,3-4,9-12H2,1-2H3,(H,20,23)/t13-,16+/m0/s1
InChIKey:
JRFDUVDXMIICGR-XJKSGUPXSA-N
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Cite this record
CBID:510093 http://www.chembase.cn/molecule-510093.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-methoxy-3-{[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1,2-dihydroquinolin-2-one
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IUPAC Traditional name
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6-methoxy-3-{[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1H-quinolin-2-one
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Synonyms
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6-methoxy-3-{[(1S*,5R*)-3-methyl-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-2(1H)-quinolinone
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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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14.072578
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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-2.07073
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LogD (pH = 7.4)
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-0.52792865
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Log P
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1.6802027
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Molar Refractivity
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97.4725 cm3
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Polarizability
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36.837727 Å3
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Polar Surface Area
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44.81 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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4
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H Donor
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1
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Log P
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2.06
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LOG S
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-3.35
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Polar Surface Area
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48.57 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