3-hexyl-8-(6-oxo-1,6-dihydropyridine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 784983
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1c[nH]c(=O)cc1)CC2)CCCCCC
• Canonical SMILES: CCCCCCN1CC2(OC1=O)CCN(CC2)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C19H27N3O4/c1-2-3-4-5-10-22-14-19(26-18(22)25)8-11-21(12-9-19)17(24)15-6-7-16(23)20-13-15/h6-7,13H,2-5,8-12,14H2,1H3,(H,20,23)
• InChIKey: UVKIKYCIHDXQLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hexyl-8-(6-oxo-1,6-dihydropyridine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 3-hexyl-8-(6-oxo-1H-pyridine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 3-hexyl-8-[(6-oxo-1,6-dihydropyridin-3-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.587161
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9305928
• LogD (pH = 7.4): 0.930347
• Log P: 0.930597
• Molar Refractivity: 98.0022 cm^3
• Polarizability: 37.417732 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.42
• LOG S: -3.05
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 6