7-[6-(4-methoxyphenyl)-2-oxo-1,2-dihydropyridine-3-carbonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 650785
• Molecular Formular: C20H19N3O5
• Molecular Mass: 381.38196
• Monoisotopic Mass: 381.13247072
• SMILES: c1(C(=O)N2CC3(C(=O)NC(=O)C3)CC2)c(=O)[nH]c(cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(c(=O)[nH]1)C(=O)N1CCC2(C1)CC(=O)NC2=O
• InChI: InChI=1S/C20H19N3O5/c1-28-13-4-2-12(3-5-13)15-7-6-14(17(25)21-15)18(26)23-9-8-20(11-23)10-16(24)22-19(20)27/h2-7H,8-11H2,1H3,(H,21,25)(H,22,24,27)
• InChIKey: JQJRJYZSQUPFBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[6-(4-methoxyphenyl)-2-oxo-1,2-dihydropyridine-3-carbonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-[6-(4-methoxyphenyl)-2-oxo-1H-pyridine-3-carbonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-{[6-(4-methoxyphenyl)-2-oxo-1,2-dihydropyridin-3-yl]carbonyl}-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.812273
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.74547035
• LogD (pH = 7.4): -0.74702454
• Log P: -0.7454502
• Molar Refractivity: 101.0202 cm^3
• Polarizability: 37.955013 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.14
• LOG S: -2.3
• Polar Surface Area: 108.57 Å^2
• Rotatable Bonds: 3