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154495-67-7 molecular structure
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8-methyl-2,8-diazaspiro[4.5]decan-3-one

ChemBase ID: 58139
Molecular Formular: C9H16N2O
Molecular Mass: 168.23614
Monoisotopic Mass: 168.12626314
SMILES and InChIs

SMILES:
C12(CC(=O)NC1)CCN(CC2)C
Canonical SMILES:
CN1CCC2(CC1)CNC(=O)C2
InChI:
InChI=1S/C9H16N2O/c1-11-4-2-9(3-5-11)6-8(12)10-7-9/h2-7H2,1H3,(H,10,12)
InChIKey:
VPRICBVWISBIQT-UHFFFAOYSA-N

Cite this record

CBID:58139 http://www.chembase.cn/molecule-58139.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-methyl-2,8-diazaspiro[4.5]decan-3-one
IUPAC Traditional name
8-methyl-2,8-diazaspiro[4.5]decan-3-one
Synonyms
8-Methyl-2,8-diazaspiro[4.5]decan-3-one
CAS Number
154495-67-7
MDL Number
MFCD09971232
PubChem SID
162062902
PubChem CID
10012299

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10012299 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.893208  H Acceptors
H Donor LogD (pH = 5.5) -3.8002656 
LogD (pH = 7.4) -2.2123363  Log P -0.5935319 
Molar Refractivity 47.6525 cm3 Polarizability 18.585028 Å3
Polar Surface Area 32.34 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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