1'-(quinoxalin-2-yl)-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase ID: 729474
• Molecular Formular: C20H18N4O
• Molecular Mass: 330.38312
• Monoisotopic Mass: 330.14806122
• SMILES: C12(C(=O)Nc3c1cccc3)CN(c1nc3c(nc1)cccc3)CCC2
• Canonical SMILES: O=C1Nc2c(C31CCCN(C3)c1cnc3c(n1)cccc3)cccc2
• InChI: InChI=1S/C20H18N4O/c25-19-20(14-6-1-2-7-15(14)23-19)10-5-11-24(13-20)18-12-21-16-8-3-4-9-17(16)22-18/h1-4,6-9,12H,5,10-11,13H2,(H,23,25)
• InChIKey: TVCBAXKVHFIKKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 37.58302 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 13.179168
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3806047
• LogD (pH = 7.4): 3.3814607
• Log P: 3.381472
• Molar Refractivity: 97.2357 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 1
• H Acceptors: 3
• H Donor: 1
• Log P: 2.3
• LOG S: -3.57