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

• ChemBase ID: 411148
• Molecular Formular: C16H17N5O3
• Molecular Mass: 327.33788
• Monoisotopic Mass: 327.13313943
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1nc(on1)c1ccccc1
• Canonical SMILES: O=C1NC2(C(=O)N1Cc1noc(n1)c1ccccc1)CCNCC2
• InChI: InChI=1S/C16H17N5O3/c22-14-16(6-8-17-9-7-16)19-15(23)21(14)10-12-18-13(24-20-12)11-4-2-1-3-5-11/h1-5,17H,6-10H2,(H,19,23)
• InChIKey: URXIBTOAEAGIHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.124121
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6645968
• LogD (pH = 7.4): -1.8690937
• Log P: 0.31873065
• Molar Refractivity: 95.98 cm^3
• Polarizability: 32.98003 Å^3
• Polar Surface Area: 100.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.41
• LOG S: -2.79
• Polar Surface Area: 100.36 Å^2
• Rotatable Bonds: 3