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

• ChemBase ID: 573318
• Molecular Formular: C12H15N3O3
• Molecular Mass: 249.2658
• Monoisotopic Mass: 249.11134136
• SMILES: C12(C(=O)NC(=O)C1)CN(Cc1nc(oc1)C)CC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)Cc1coc(n1)C
• InChI: InChI=1S/C12H15N3O3/c1-8-13-9(6-18-8)5-15-3-2-12(7-15)4-10(16)14-11(12)17/h6H,2-5,7H2,1H3,(H,14,16,17)
• InChIKey: KAVDYGHAXUGPGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2-methyl-1,3-oxazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-[(2-methyl-1,3-oxazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-[(2-methyl-1,3-oxazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.115638
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3794641
• LogD (pH = 7.4): -1.6427569
• Log P: -1.0691273
• Molar Refractivity: 62.3673 cm^3
• Polarizability: 24.23885 Å^3
• Polar Surface Area: 75.44 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: -1.06
• LOG S: -1.68
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 2