3-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 510053
• Molecular Formular: C12H16N4O3
• Molecular Mass: 264.28044
• Monoisotopic Mass: 264.12224039
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1onc(c1)C
• Canonical SMILES: Cc1noc(c1)CN1C(=O)NC2(C1=O)CCNCC2
• InChI: InChI=1S/C12H16N4O3/c1-8-6-9(19-15-8)7-16-10(17)12(14-11(16)18)2-4-13-5-3-12/h6,13H,2-5,7H2,1H3,(H,14,18)
• InChIKey: RQWBFFBTXMJXRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-[(3-methyl-5-isoxazolyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.950774
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.43352
• LogD (pH = 7.4): -3.7354817
• Log P: -1.6413211
• Molar Refractivity: 66.6626 cm^3
• Polarizability: 25.400843 Å^3
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.49
• LOG S: -2.02
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 2