N-{1-oxa-8-azaspiro[4.5]decan-3-yl}-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase ID: 667805
• Molecular Formular: C14H18N6O3
• Molecular Mass: 318.33112
• Monoisotopic Mass: 318.14403847
• SMILES: n12c(=O)c(C(=O)NC3CC4(OC3)CCNCC4)c[nH]c1ncn2
• Canonical SMILES: O=C(c1c[nH]c2n(c1=O)ncn2)NC1COC2(C1)CCNCC2
• InChI: InChI=1S/C14H18N6O3/c21-11(10-6-16-13-17-8-18-20(13)12(10)22)19-9-5-14(23-7-9)1-3-15-4-2-14/h6,8-9,15H,1-5,7H2,(H,19,21)(H,16,17,18)
• InChIKey: DPDLDZKXZXJXOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-oxa-8-azaspiro[4.5]decan-3-yl}-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-{1-oxa-8-azaspiro[4.5]decan-3-yl}-7-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• Synonyms: N-1-oxa-8-azaspiro[4.5]dec-3-yl-7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.679403
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -4.731622
• LogD (pH = 7.4): -4.0208006
• Log P: -2.1049151
• Molar Refractivity: 82.6703 cm^3
• Polarizability: 30.669035 Å^3
• Polar Surface Area: 110.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.84
• LOG S: -1.26
• Polar Surface Area: 113.41 Å^2
• Rotatable Bonds: 2