1'-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase ID: 323931
• Molecular Formular: C20H18N4O2
• Molecular Mass: 346.38252
• Monoisotopic Mass: 346.14297584
• SMILES: n1c(noc1c1ccccc1)N1CC2(C(=O)Nc3c2cccc3)CCC1
• Canonical SMILES: O=C1Nc2c(C31CCCN(C3)c1noc(n1)c1ccccc1)cccc2
• InChI: InChI=1S/C20H18N4O2/c25-18-20(15-9-4-5-10-16(15)21-18)11-6-12-24(13-20)19-22-17(26-23-19)14-7-2-1-3-8-14/h1-5,7-10H,6,11-13H2,(H,21,25)
• InChIKey: VPEPDPLABBEAGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.179127
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.842763
• LogD (pH = 7.4): 3.8427634
• Log P: 3.8427641
• Molar Refractivity: 111.1935 cm^3
• Polarizability: 37.226257 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.2
• LOG S: -4.46
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 2