9-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase ID: 365076
• Molecular Formular: C15H20N4O2
• Molecular Mass: 288.3449
• Monoisotopic Mass: 288.1586259
• SMILES: c1(n2c(nn1)cccc2)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: OC1CCCOC21CCN(CC2)c1nnc2n1cccc2
• InChI: InChI=1S/C15H20N4O2/c20-12-4-3-11-21-15(12)6-9-18(10-7-15)14-17-16-13-5-1-2-8-19(13)14/h1-2,5,8,12,20H,3-4,6-7,9-11H2
• InChIKey: MTULTHXKNRSEGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC Traditional name: 9-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}-1-oxa-9-azaspiro[5.5]undecan-5-ol
• Synonyms: 9-[1,2,4]triazolo[4,3-a]pyridin-3-yl-1-oxa-9-azaspiro[5.5]undecan-5-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.986242
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.25044942
• LogD (pH = 7.4): 0.25179172
• Log P: 0.25180897
• Molar Refractivity: 81.9231 cm^3
• Polarizability: 29.990292 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.66
• LOG S: -1.87
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 1