7-(6-methyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 723389
• Molecular Formular: C14H17N3O4
• Molecular Mass: 291.30248
• Monoisotopic Mass: 291.12190604
• SMILES: c1(C(=O)N2CC3(OC(=O)NC3)CCC2)cc(=O)[nH]c(c1)C
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)c1cc(C)[nH]c(=O)c1
• InChI: InChI=1S/C14H17N3O4/c1-9-5-10(6-11(18)16-9)12(19)17-4-2-3-14(8-17)7-15-13(20)21-14/h5-6H,2-4,7-8H2,1H3,(H,15,20)(H,16,18)
• InChIKey: QJOQQVWDZPXKNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(6-methyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 7-(2-methyl-6-oxo-1H-pyridine-4-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• Synonyms: 7-[(6-methyl-2-oxo-1,2-dihydropyridin-4-yl)carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.962434
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.846643
• LogD (pH = 7.4): -0.84674513
• Log P: -0.84663975
• Molar Refractivity: 75.6282 cm^3
• Polarizability: 28.268574 Å^3
• Polar Surface Area: 87.74 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: -0.75
• LOG S: -1.99
• Polar Surface Area: 91.5 Å^2
• Rotatable Bonds: 1