1'-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase ID: 330282
• Molecular Formular: C21H20N4O2
• Molecular Mass: 360.4091
• Monoisotopic Mass: 360.1586259
• SMILES: C12(C(=O)Nc3c1cccc3)CN(Cc1cc(no1)c1ncccc1)CCC2
• Canonical SMILES: O=C1Nc2c(C31CCCN(C3)Cc1onc(c1)c1ccccn1)cccc2
• InChI: InChI=1S/C21H20N4O2/c26-20-21(16-6-1-2-7-17(16)23-20)9-5-11-25(14-21)13-15-12-19(24-27-15)18-8-3-4-10-22-18/h1-4,6-8,10,12H,5,9,11,13-14H2,(H,23,26)
• InChIKey: WJVWAWLZTGUYLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.179874
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.29786575
• LogD (pH = 7.4): 1.382419
• Log P: 2.7803352
• Molar Refractivity: 103.1987 cm^3
• Polarizability: 40.122185 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.56
• LOG S: -3.16
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 3