7-(3-phenyl-1,2-oxazole-5-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 325438
• Molecular Formular: C17H15N3O4
• Molecular Mass: 325.3187
• Monoisotopic Mass: 325.10625598
• SMILES: c1(C(=O)N2CC3(C(=O)NC(=O)C3)CC2)cc(no1)c1ccccc1
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)c1onc(c1)c1ccccc1
• InChI: InChI=1S/C17H15N3O4/c21-14-9-17(16(23)18-14)6-7-20(10-17)15(22)13-8-12(19-24-13)11-4-2-1-3-5-11/h1-5,8H,6-7,9-10H2,(H,18,21,23)
• InChIKey: WYUMDPYYMAPBKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3-phenyl-1,2-oxazole-5-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-(3-phenyl-1,2-oxazole-5-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-[(3-phenylisoxazol-5-yl)carbonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.110259
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.45865187
• LogD (pH = 7.4): 0.45782667
• Log P: 0.4586625
• Molar Refractivity: 84.1522 cm^3
• Polarizability: 32.856236 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.11
• LOG S: -2.49
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 2