1'-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase ID: 850093
• Molecular Formular: C19H18N4O3
• Molecular Mass: 350.37122
• Monoisotopic Mass: 350.13789046
• SMILES: C12(C(=O)Nc3c1cccc3)CN(Cc1nc(no1)c1occc1)CCC2
• Canonical SMILES: O=C1Nc2c(C31CCCN(C3)Cc1onc(n1)c1ccco1)cccc2
• InChI: InChI=1S/C19H18N4O3/c24-18-19(13-5-1-2-6-14(13)20-18)8-4-9-23(12-19)11-16-21-17(22-26-16)15-7-3-10-25-15/h1-3,5-7,10H,4,8-9,11-12H2,(H,20,24)
• InChIKey: WAPXSHUEWGGRPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC Traditional name: 1'-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-spiro[indole-3,3'-piperidine]-2-one
• Synonyms: 1'-{[3-(2-furyl)-1,2,4-oxadiazol-5-yl]methyl}spiro[indole-3,3'-piperidin]-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4945287
• LogD (pH = 7.4): 2.2316847
• Log P: 2.7758448
• Molar Refractivity: 107.389 cm^3
• Polarizability: 36.36141 Å^3
• Polar Surface Area: 84.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.179847

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.16
• LOG S: -4.45
• Polar Surface Area: 84.4 Å^2
• Rotatable Bonds: 3