Home > Compound List > Compound details
 molecular structure
click picture or here to close

2-{[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-2,8-diazaspiro[4.5]decane

ChemBase ID: 450094
Molecular Formular: C18H25N3OS
Molecular Mass: 331.4756
Monoisotopic Mass: 331.17183344
SMILES and InChIs

SMILES:
n1c(c2sc(cc2)C)oc(c1CN1CC2(CC1)CCNCC2)C
Canonical SMILES:
Cc1ccc(s1)c1oc(c(n1)CN1CCC2(C1)CCNCC2)C
InChI:
InChI=1S/C18H25N3OS/c1-13-3-4-16(23-13)17-20-15(14(2)22-17)11-21-10-7-18(12-21)5-8-19-9-6-18/h3-4,19H,5-12H2,1-2H3
InChIKey:
SHBGYCJGAQKWBW-UHFFFAOYSA-N

Cite this record

CBID:450094 http://www.chembase.cn/molecule-450094.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-2,8-diazaspiro[4.5]decane
IUPAC Traditional name
2-{[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-2,8-diazaspiro[4.5]decane
Synonyms
2-{[5-methyl-2-(5-methyl-2-thienyl)-1,3-oxazol-4-yl]methyl}-2,8-diazaspiro[4.5]decane

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 30672296 external link Add to cart
Data Source Data ID Price
ChemBridge
30672296 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) -3.3596885  LogD (pH = 7.4) -1.1126285 
Log P 2.5941732  Molar Refractivity 104.6263 cm3
Polarizability 36.947617 Å3 Polar Surface Area 41.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.82  LOG S -3.02 
Polar Surface Area 41.3 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle