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7-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

ChemBase ID: 470370
Molecular Formular: C13H14N6O3
Molecular Mass: 302.28866
Monoisotopic Mass: 302.11273834
SMILES and InChIs

SMILES:
c1(nc2n(n1)cccn2)C(=O)N1CC2(OC(=O)NC2)CCC1
Canonical SMILES:
O=C1NCC2(O1)CCCN(C2)C(=O)c1nn2c(n1)nccc2
InChI:
InChI=1S/C13H14N6O3/c20-10(9-16-11-14-4-2-6-19(11)17-9)18-5-1-3-13(8-18)7-15-12(21)22-13/h2,4,6H,1,3,5,7-8H2,(H,15,21)
InChIKey:
DGBPBFBFAJTCHH-UHFFFAOYSA-N

Cite this record

CBID:470370 http://www.chembase.cn/molecule-470370.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
IUPAC Traditional name
7-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
Synonyms
7-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylcarbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 12.248757  H Acceptors
H Donor LogD (pH = 5.5) 0.09034249 
LogD (pH = 7.4) 0.09033695  Log P 0.090342574 
Molar Refractivity 86.2866 cm3 Polarizability 27.884733 Å3
Polar Surface Area 101.72 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -1.13  LOG S -1.75 
Polar Surface Area 101.72 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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