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

• ChemBase ID: 553179
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)c2cc(=O)[nH]c(c2)CC)CC1
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C17H23N3O3/c1-3-13-9-12(10-14(21)18-13)15(22)20-8-6-17(11-20)5-4-7-19(2)16(17)23/h9-10H,3-8,11H2,1-2H3,(H,18,21)
• InChIKey: MRFBRSQCBBVCAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.937921
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.23117359
• LogD (pH = 7.4): -0.23128207
• Log P: -0.23117056
• Molar Refractivity: 88.6161 cm^3
• Polarizability: 33.028263 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.29
• LOG S: -2.58
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 2