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

• ChemBase ID: 856192
• Molecular Formular: C14H18N4O3
• Molecular Mass: 290.31772
• Monoisotopic Mass: 290.13789046
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1noc(c1)C1CC1
• Canonical SMILES: O=C1NC2(C(=O)N1Cc1noc(c1)C1CC1)CCNCC2
• InChI: InChI=1S/C14H18N4O3/c19-12-14(3-5-15-6-4-14)16-13(20)18(12)8-10-7-11(21-17-10)9-1-2-9/h7,9,15H,1-6,8H2,(H,16,20)
• InChIKey: YQUIEMATWNVJQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.002216
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.7801032
• LogD (pH = 7.4): -3.0822477
• Log P: -0.96567905
• Molar Refractivity: 74.0145 cm^3
• Polarizability: 28.342806 Å^3
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.1
• LOG S: -2.71
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 3