8-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase ID: 852443
• Molecular Formular: C15H18N4O4
• Molecular Mass: 318.32782
• Monoisotopic Mass: 318.13280508
• SMILES: c1(nc(on1)CN1CCC2(OC(=O)NC2)CCC1)c1occc1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)Cc1onc(n1)c1ccco1
• InChI: InChI=1S/C15H18N4O4/c20-14-16-10-15(22-14)4-2-6-19(7-5-15)9-12-17-13(18-23-12)11-3-1-8-21-11/h1,3,8H,2,4-7,9-10H2,(H,16,20)
• InChIKey: MKQVAZFMPSDVLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC Traditional name: 8-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• Synonyms: 8-{[3-(2-furyl)-1,2,4-oxadiazol-5-yl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 91.3602 cm^3
• Polarizability: 31.232021 Å^3
• Polar Surface Area: 93.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.743445
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.87196875
• LogD (pH = 7.4): 0.77152383
• Log P: 1.1290714

供应商提供(Chembridge)

• Polar Surface Area: 93.63 Å^2
• Rotatable Bonds: 3
• H Acceptors: 7
• H Donor: 1
• Log P: 1.71
• LOG S: -1.97