2-oxo-8-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 403567
• Molecular Formular: C15H17N5O3
• Molecular Mass: 315.32718
• Monoisotopic Mass: 315.13313943
• SMILES: c1(n2c(nn1)cccc2)N1CCC2(C(C(=O)O)CC(=O)N2)CC1
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)c1nnc2n1cccc2)C(=O)O
• InChI: InChI=1S/C15H17N5O3/c21-12-9-10(13(22)23)15(16-12)4-7-19(8-5-15)14-18-17-11-3-1-2-6-20(11)14/h1-3,6,10H,4-5,7-9H2,(H,16,21)(H,22,23)
• InChIKey: SSWHMWCKDFLHMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-8-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 2-oxo-8-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 2-oxo-8-[1,2,4]triazolo[4,3-a]pyridin-3-yl-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9375288
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.499277
• LogD (pH = 7.4): -4.08494
• Log P: -1.2170134
• Molar Refractivity: 83.7509 cm^3
• Polarizability: 30.483562 Å^3
• Polar Surface Area: 99.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.0
• LOG S: -1.96
• Polar Surface Area: 99.83 Å^2
• Rotatable Bonds: 2