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164256723 molecular structure
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7,7-dimethyl-1,8-dioxa-3-azaspiro[4.5]decan-2-one

ChemBase ID: 200813
Molecular Formular: C9H15NO3
Molecular Mass: 185.2203
Monoisotopic Mass: 185.10519335
SMILES and InChIs

SMILES:
C1(=O)OC2(CC(OCC2)(C)C)CN1
Canonical SMILES:
O=C1NCC2(O1)CCOC(C2)(C)C
InChI:
InChI=1S/C9H15NO3/c1-8(2)5-9(3-4-12-8)6-10-7(11)13-9/h3-6H2,1-2H3,(H,10,11)
InChIKey:
YQESKHSKGLKUOH-UHFFFAOYSA-N

Cite this record

CBID:200813 http://www.chembase.cn/molecule-200813.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7,7-dimethyl-1,8-dioxa-3-azaspiro[4.5]decan-2-one
IUPAC Traditional name
7,7-dimethyl-1,8-dioxa-3-azaspiro[4.5]decan-2-one
PubChem SID
164256723
PubChem CID
3142716

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3142716 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.183076  H Acceptors
H Donor LogD (pH = 5.5) 0.22326043 
LogD (pH = 7.4) 0.2232598  Log P 0.22326043 
Molar Refractivity 46.4393 cm3 Polarizability 18.500322 Å3
Polar Surface Area 47.56 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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