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

• ChemBase ID: 503425
• Molecular Formular: C14H17N3O4
• Molecular Mass: 291.30248
• Monoisotopic Mass: 291.12190604
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CC2(C(=O)NC(=O)C2)CC1
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C14H17N3O4/c1-8(2)10-5-9(16-21-10)12(19)17-4-3-14(7-17)6-11(18)15-13(14)20/h5,8H,3-4,6-7H2,1-2H3,(H,15,18,20)
• InChIKey: WQKQTEXGSNJDLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-(5-isopropyl-1,2-oxazole-3-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-[(5-isopropylisoxazol-3-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): -0.021517986
• LogD (pH = 7.4): -0.022343267
• Log P: -0.02150744
• Molar Refractivity: 73.2838 cm^3
• Polarizability: 27.472115 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: -1.18
• LOG S: -2.74
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 2