9-(3-hydroxypyridine-2-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 545224
• Molecular Formular: C14H18N4O3
• Molecular Mass: 290.31772
• Monoisotopic Mass: 290.13789046
• SMILES: C(=O)(c1ncccc1O)N1CCC2(C(=O)NCCN2)CC1
• Canonical SMILES: O=C1NCCNC21CCN(CC2)C(=O)c1ncccc1O
• InChI: InChI=1S/C14H18N4O3/c19-10-2-1-5-15-11(10)12(20)18-8-3-14(4-9-18)13(21)16-6-7-17-14/h1-2,5,17,19H,3-4,6-9H2,(H,16,21)
• InChIKey: OVOUWNUJNQJDEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(3-hydroxypyridine-2-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 9-(3-hydroxypyridine-2-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 9-[(3-hydroxypyridin-2-yl)carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.856697
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.2099702
• LogD (pH = 7.4): -1.0508636
• Log P: -1.1100802
• Molar Refractivity: 75.4125 cm^3
• Polarizability: 28.952312 Å^3
• Polar Surface Area: 94.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.1
• LOG S: -1.69
• Polar Surface Area: 94.56 Å^2
• Rotatable Bonds: 1