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

• ChemBase ID: 363321
• Molecular Formular: C17H23N3O4
• Molecular Mass: 333.38222
• Monoisotopic Mass: 333.16885623
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)N1CC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)C(=O)c1ccc([nH]c1=O)C(C)C
• InChI: InChI=1S/C17H23N3O4/c1-11(2)13-6-5-12(14(21)18-13)15(22)20-8-4-7-17(10-20)9-19(3)16(23)24-17/h5-6,11H,4,7-10H2,1-3H3,(H,18,21)
• InChIKey: BJCGUHFGGBUJFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.693678
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.41671777
• LogD (pH = 7.4): 0.41652513
• Log P: 0.41672075
• Molar Refractivity: 89.5956 cm^3
• Polarizability: 33.75343 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.07
• LOG S: -3.0
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 2