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164256122 molecular structure
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3,7-diacetyl-1-butyl-5-methyl-3,7-diazabicyclo[3.3.1]nonan-9-one

ChemBase ID: 200212
Molecular Formular: C16H26N2O3
Molecular Mass: 294.38924
Monoisotopic Mass: 294.1943427
SMILES and InChIs

SMILES:
C12(C(=O)C(CN(C2)C(=O)C)(CN(C1)C(=O)C)CCCC)C
Canonical SMILES:
CCCCC12CN(CC(C2=O)(CN(C1)C(=O)C)C)C(=O)C
InChI:
InChI=1S/C16H26N2O3/c1-5-6-7-16-10-17(12(2)19)8-15(4,14(16)21)9-18(11-16)13(3)20/h5-11H2,1-4H3
InChIKey:
OSTHLPBHSRBFFU-UHFFFAOYSA-N

Cite this record

CBID:200212 http://www.chembase.cn/molecule-200212.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,7-diacetyl-1-butyl-5-methyl-3,7-diazabicyclo[3.3.1]nonan-9-one
IUPAC Traditional name
3,7-diacetyl-1-butyl-5-methyl-3,7-diazabicyclo[3.3.1]nonan-9-one
PubChem SID
164256122
PubChem CID
1757149

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1757149 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.8244003  LogD (pH = 7.4) 0.8244098 
Log P 0.8244099  Molar Refractivity 79.9748 cm3
Polarizability 31.254704 Å3 Polar Surface Area 57.69 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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