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

• ChemBase ID: 329146
• Molecular Formular: C13H18N4O3
• Molecular Mass: 278.30702
• Monoisotopic Mass: 278.13789046
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)CCCc1conc1
• Canonical SMILES: O=C1NC2(C(=O)N1CCCc1cnoc1)CCNCC2
• InChI: InChI=1S/C13H18N4O3/c18-11-13(3-5-14-6-4-13)16-12(19)17(11)7-1-2-10-8-15-20-9-10/h8-9,14H,1-7H2,(H,16,19)
• InChIKey: GGRCQDLTOBGZIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.049299
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.7516809
• LogD (pH = 7.4): -3.053881
• Log P: -0.9288667
• Molar Refractivity: 71.5496 cm^3
• Polarizability: 27.30196 Å^3
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.15
• LOG S: -2.41
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 4