2,6-dimethyl-3-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}-1,4-dihydropyridin-4-one

• ChemBase ID: 329076
• Molecular Formular: C16H22N2O3
• Molecular Mass: 290.35748
• Monoisotopic Mass: 290.16304257
• SMILES: c1(c([nH]c(cc1=O)C)C)C(=O)N1CCC2(OCCC2)CC1
• Canonical SMILES: O=c1cc(C)[nH]c(c1C(=O)N1CCC2(CC1)CCCO2)C
• InChI: InChI=1S/C16H22N2O3/c1-11-10-13(19)14(12(2)17-11)15(20)18-7-5-16(6-8-18)4-3-9-21-16/h10H,3-9H2,1-2H3,(H,17,19)
• InChIKey: UZHDHJOBSXRPNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-3-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 2,6-dimethyl-3-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}-1H-pyridin-4-one
• Synonyms: 2,6-dimethyl-3-(1-oxa-8-azaspiro[4.5]dec-8-ylcarbonyl)-4(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.783327
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.19630119
• LogD (pH = 7.4): 0.19628483
• Log P: 0.19630195
• Molar Refractivity: 82.8506 cm^3
• Polarizability: 30.657387 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.09
• LOG S: -2.55
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 1