7-[2-(4-phenylphenyl)acetyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 322728
• Molecular Formular: C21H20N2O3
• Molecular Mass: 348.3951
• Monoisotopic Mass: 348.14739251
• SMILES: C12(C(=O)NC(=O)C1)CN(C(=O)Cc1ccc(c3ccccc3)cc1)CC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C21H20N2O3/c24-18-13-21(20(26)22-18)10-11-23(14-21)19(25)12-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-9H,10-14H2,(H,22,24,26)
• InChIKey: OEXSAECRVALBOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(4-phenylphenyl)acetyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-[2-(4-phenylphenyl)acetyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-(biphenyl-4-ylacetyl)-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.110261
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7684205
• LogD (pH = 7.4): 1.7675952
• Log P: 1.7684311
• Molar Refractivity: 97.2561 cm^3
• Polarizability: 38.875893 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.38
• LOG S: -3.5
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3