7-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase ID: 457295
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: n12c(nnc1CCCN1C(=O)CCC3(C1)COCC3)cccc2
• Canonical SMILES: O=C1CCC2(CN1CCCc1nnc3n1cccc3)COCC2
• InChI: InChI=1S/C17H22N4O2/c22-16-6-7-17(8-11-23-13-17)12-20(16)9-3-5-15-19-18-14-4-1-2-10-21(14)15/h1-2,4,10H,3,5-9,11-13H2
• InChIKey: ZTYSHTFUZGKBAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC Traditional name: 7-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-2-oxa-7-azaspiro[4.5]decan-8-one
• Synonyms: 7-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpropyl)-2-oxa-7-azaspiro[4.5]decan-8-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.1306238
• LogD (pH = 7.4): -0.13040575
• Log P: -0.13040297
• Molar Refractivity: 88.9082 cm^3
• Polarizability: 33.122913 Å^3
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.07
• LOG S: -3.21
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 4