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3-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-(2-ethoxyphenyl)-3-oxopropanamide

ChemBase ID: 370111
Molecular Formular: C17H22N2O3
Molecular Mass: 302.36818
Monoisotopic Mass: 302.16304257
SMILES and InChIs

SMILES:
N1(C(=O)CC(=O)Nc2c(OCC)cccc2)[C@@H]2C[C@@H](C1)CC2
Canonical SMILES:
CCOc1ccccc1NC(=O)CC(=O)N1C[C@@H]2C[C@@H]1CC2
InChI:
InChI=1S/C17H22N2O3/c1-2-22-15-6-4-3-5-14(15)18-16(20)10-17(21)19-11-12-7-8-13(19)9-12/h3-6,12-13H,2,7-11H2,1H3,(H,18,20)/t12-,13-/m0/s1
InChIKey:
IOBMGVNSLDRZHJ-STQMWFEESA-N

Cite this record

CBID:370111 http://www.chembase.cn/molecule-370111.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-(2-ethoxyphenyl)-3-oxopropanamide
IUPAC Traditional name
3-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-(2-ethoxyphenyl)-3-oxopropanamide
Synonyms
3-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-yl]-N-(2-ethoxyphenyl)-3-oxopropanamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 12.158693  H Acceptors
H Donor LogD (pH = 5.5) 1.744304 
LogD (pH = 7.4) 1.7442968  Log P 1.744304 
Molar Refractivity 84.6447 cm3 Polarizability 32.220623 Å3
Polar Surface Area 58.64 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.32  LOG S -2.54 
Polar Surface Area 58.64 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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