9-(2-aminopyridine-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase ID: 771442
• Molecular Formular: C15H21N3O3
• Molecular Mass: 291.34554
• Monoisotopic Mass: 291.15829155
• SMILES: C(=O)(N1CCC2(CC1)OCCCC2O)c1cc(ncc1)N
• Canonical SMILES: Nc1nccc(c1)C(=O)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C15H21N3O3/c16-13-10-11(3-6-17-13)14(20)18-7-4-15(5-8-18)12(19)2-1-9-21-15/h3,6,10,12,19H,1-2,4-5,7-9H2,(H2,16,17)
• InChIKey: JXJVKTUOVFBZEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2-aminopyridine-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC Traditional name: 9-(2-aminopyridine-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• Synonyms: 9-(2-aminoisonicotinoyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.986241
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.64205587
• LogD (pH = 7.4): -0.5222669
• Log P: -0.5204853
• Molar Refractivity: 79.6554 cm^3
• Polarizability: 29.874754 Å^3
• Polar Surface Area: 88.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.45
• LOG S: -2.25
• Polar Surface Area: 88.68 Å^2
• Rotatable Bonds: 1