8-{[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 520055
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: c1(nnc(o1)CN1CCC2(NC(=O)C(C2)c2ccccc2)CC1)c1occc1
• Canonical SMILES: O=C1NC2(CC1c1ccccc1)CCN(CC2)Cc1nnc(o1)c1ccco1
• InChI: InChI=1S/C21H22N4O3/c26-19-16(15-5-2-1-3-6-15)13-21(22-19)8-10-25(11-9-21)14-18-23-24-20(28-18)17-7-4-12-27-17/h1-7,12,16H,8-11,13-14H2,(H,22,26)
• InChIKey: XBSXZACXMPRSAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-{[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• Synonyms: 8-{[5-(2-furyl)-1,3,4-oxadiazol-2-yl]methyl}-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.709204
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7034596
• LogD (pH = 7.4): 0.7320099
• Log P: 0.911852
• Molar Refractivity: 114.6258 cm^3
• Polarizability: 40.051376 Å^3
• Polar Surface Area: 84.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.1
• LOG S: -3.35
• Polar Surface Area: 84.4 Å^2
• Rotatable Bonds: 4