5-{6-oxa-9-azaspiro[4.5]decane-9-carbonyl}-2-(pyridin-3-yl)pyrimidin-4-ol

• ChemBase ID: 347661
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: c1(C(=O)N2CC3(OCC2)CCCC3)c(nc(nc1)c1cnccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccnc1)N1CCOC2(C1)CCCC2
• InChI: InChI=1S/C18H20N4O3/c23-16-14(11-20-15(21-16)13-4-3-7-19-10-13)17(24)22-8-9-25-18(12-22)5-1-2-6-18/h3-4,7,10-11H,1-2,5-6,8-9,12H2,(H,20,21,23)
• InChIKey: SPCYLNFTQXZWGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{6-oxa-9-azaspiro[4.5]decane-9-carbonyl}-2-(pyridin-3-yl)pyrimidin-4-ol
• IUPAC Traditional name: 5-{6-oxa-9-azaspiro[4.5]decane-9-carbonyl}-2-(pyridin-3-yl)pyrimidin-4-ol
• Synonyms: 5-(6-oxa-9-azaspiro[4.5]dec-9-ylcarbonyl)-2-pyridin-3-ylpyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.738658
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1909175
• LogD (pH = 7.4): 2.1985972
• Log P: 2.1988935
• Molar Refractivity: 102.52 cm^3
• Polarizability: 35.355774 Å^3
• Polar Surface Area: 88.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.43
• LOG S: -2.05
• Polar Surface Area: 88.44 Å^2
• Rotatable Bonds: 2