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441781-25-5 molecular structure
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8-[2-(4-hydroxyphenyl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

ChemBase ID: 170516
Molecular Formular: C15H20N2O3
Molecular Mass: 276.3309
Monoisotopic Mass: 276.14739251
SMILES and InChIs

SMILES:
C1N(CCC2(C1)CNC(=O)O2)CCc1ccc(cc1)O
Canonical SMILES:
O=C1NCC2(O1)CCN(CC2)CCc1ccc(cc1)O
InChI:
InChI=1S/C15H20N2O3/c18-13-3-1-12(2-4-13)5-8-17-9-6-15(7-10-17)11-16-14(19)20-15/h1-4,18H,5-11H2,(H,16,19)
InChIKey:
OEAIHLLOOXOFHW-UHFFFAOYSA-N

Cite this record

CBID:170516 http://www.chembase.cn/molecule-170516.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-[2-(4-hydroxyphenyl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
IUPAC Traditional name
8-[2-(4-hydroxyphenyl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
Synonyms
4-Hydroxy Fenspiride
8-[2-(4-Hydroxyphenyl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CAS Number
441781-25-5
PubChem SID
164226426
PubChem CID
71749007

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC H942395 external link Add to cart
PubChem 71749007 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 71749007 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.273296  H Acceptors
H Donor LogD (pH = 5.5) -1.8065318 
LogD (pH = 7.4) -0.14387925  Log P 1.0767256 
Molar Refractivity 75.7064 cm3 Polarizability 29.407974 Å3
Polar Surface Area 61.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H942395 external link
A metabolite of Fenspiride (F265000).

REFERENCES

REFERENCES

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  • • Megel, H., et al.: Arch. Int. Pharmacodyn. Ther., 201, 90 (1973)
  • • Sauveur, C., et al.: J. Pharm. Biomed. Anal., 7, 1804 (1973)
  • • DeCastro, C., et al.: Eur. J. Pharmacol., 294, 669 (1973)
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PATENTS

PATENTS

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INTERNET

INTERNET

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