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: 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

NAMES AND DATABASE IDS

Names

• 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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.248757
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.09034249
• LogD (pH = 7.4): 0.09033695
• Log P: 0.090342574
• Molar Refractivity: 86.2866 cm^3
• Polarizability: 27.884733 Å^3
• Polar Surface Area: 101.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.13
• LOG S: -1.75
• Polar Surface Area: 101.72 Å^2
• Rotatable Bonds: 1