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

• ChemBase ID: 714782
• Molecular Formular: C20H20N2O2
• Molecular Mass: 320.385
• Monoisotopic Mass: 320.15247789
• SMILES: C12(C(=O)NC(=O)C1)CN(Cc1cc(c3ccccc3)ccc1)CC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)Cc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C20H20N2O2/c23-18-12-20(19(24)21-18)9-10-22(14-20)13-15-5-4-8-17(11-15)16-6-2-1-3-7-16/h1-8,11H,9-10,12-14H2,(H,21,23,24)
• InChIKey: KBPBLALEXROREA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.453789
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.99893665
• LogD (pH = 7.4): 0.10463873
• Log P: 1.9131007
• Molar Refractivity: 92.8756 cm^3
• Polarizability: 37.38181 Å^3
• Polar Surface Area: 49.41 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: 2.75
• LOG S: -3.75
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3