7-[4-(1,3-oxazol-5-yl)benzoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 720079
• Molecular Formular: C17H15N3O4
• Molecular Mass: 325.3187
• Monoisotopic Mass: 325.10625598
• SMILES: C12(C(=O)NC(=O)C1)CN(C(=O)c1ccc(c3ocnc3)cc1)CC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)c1ccc(cc1)c1cnco1
• InChI: InChI=1S/C17H15N3O4/c21-14-7-17(16(23)19-14)5-6-20(9-17)15(22)12-3-1-11(2-4-12)13-8-18-10-24-13/h1-4,8,10H,5-7,9H2,(H,19,21,23)
• InChIKey: KTMVGJGVVMDVRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[4-(1,3-oxazol-5-yl)benzoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-[4-(1,3-oxazol-5-yl)benzoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-[4-(1,3-oxazol-5-yl)benzoyl]-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): -0.34985796
• LogD (pH = 7.4): -0.35067773
• Log P: -0.34984183
• Molar Refractivity: 83.7916 cm^3
• Polarizability: 32.844936 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: -0.83
• LOG S: -2.7
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 2