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

• ChemBase ID: 704021
• Molecular Formular: C14H21N5O3
• Molecular Mass: 307.34824
• Monoisotopic Mass: 307.16443956
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1nc(on1)CC(C)C
• Canonical SMILES: CC(Cc1onc(n1)CN1C(=O)NC2(C1=O)CCNCC2)C
• InChI: InChI=1S/C14H21N5O3/c1-9(2)7-11-16-10(18-22-11)8-19-12(20)14(17-13(19)21)3-5-15-6-4-14/h9,15H,3-8H2,1-2H3,(H,17,21)
• InChIKey: FJJQVMQBUZBNKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.037644
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.1307864
• LogD (pH = 7.4): -2.3352385
• Log P: -0.18553832
• Molar Refractivity: 79.0956 cm^3
• Polarizability: 30.054058 Å^3
• Polar Surface Area: 100.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.63
• LOG S: -1.98
• Polar Surface Area: 100.36 Å^2
• Rotatable Bonds: 4