7-(2-methyl-4-phenylpyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 845022
• Molecular Formular: C20H19N3O3
• Molecular Mass: 349.38316
• Monoisotopic Mass: 349.14264148
• SMILES: C12(C(=O)NC(=O)C1)CN(C(=O)c1c(c3ccccc3)ccnc1C)CC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)c1c(C)nccc1c1ccccc1
• InChI: InChI=1S/C20H19N3O3/c1-13-17(15(7-9-21-13)14-5-3-2-4-6-14)18(25)23-10-8-20(12-23)11-16(24)22-19(20)26/h2-7,9H,8,10-12H2,1H3,(H,22,24,26)
• InChIKey: JAMMHVBZDFESDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-methyl-4-phenylpyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-(2-methyl-4-phenylpyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-[(2-methyl-4-phenylpyridin-3-yl)carbonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.110263
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.59618515
• LogD (pH = 7.4): 0.6996073
• Log P: 0.70196337
• Molar Refractivity: 95.6393 cm^3
• Polarizability: 37.69007 Å^3
• Polar Surface Area: 79.37 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: 0.48
• LOG S: -2.54
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 2