7-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 498163
• Molecular Formular: C13H13N5O2
• Molecular Mass: 271.27462
• Monoisotopic Mass: 271.10692468
• SMILES: c1(n2c(nn1)cccc2)N1CC2(C(=O)NC(=O)C2)CC1
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)c1nnc2n1cccc2
• InChI: InChI=1S/C13H13N5O2/c19-10-7-13(11(20)14-10)4-6-17(8-13)12-16-15-9-3-1-2-5-18(9)12/h1-3,5H,4,6-8H2,(H,14,19,20)
• InChIKey: QLRTYFYTEZZIEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-[1,2,4]triazolo[4,3-a]pyridin-3-yl-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.110261
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5401619
• LogD (pH = 7.4): -0.5396591
• Log P: -0.5388063
• Molar Refractivity: 73.1932 cm^3
• Polarizability: 26.33117 Å^3
• Polar Surface Area: 79.6 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: -0.33
• LOG S: -2.38
• Polar Surface Area: 79.6 Å^2
• Rotatable Bonds: 1