1'-(quinoxaline-5-carbonyl)-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase ID: 376872
• Molecular Formular: C21H18N4O2
• Molecular Mass: 358.39322
• Monoisotopic Mass: 358.14297584
• SMILES: C12(C(=O)Nc3c1cccc3)CN(C(=O)c1c3nccnc3ccc1)CCC2
• Canonical SMILES: O=C1Nc2c(C31CCCN(C3)C(=O)c1cccc3c1nccn3)cccc2
• InChI: InChI=1S/C21H18N4O2/c26-19(14-5-3-8-17-18(14)23-11-10-22-17)25-12-4-9-21(13-25)15-6-1-2-7-16(15)24-20(21)27/h1-3,5-8,10-11H,4,9,12-13H2,(H,24,27)
• InChIKey: RSIAQVCMFUBTNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-(quinoxaline-5-carbonyl)-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC Traditional name: 1'-(quinoxaline-5-carbonyl)-1H-spiro[indole-3,3'-piperidine]-2-one
• Synonyms: 1'-(quinoxalin-5-ylcarbonyl)spiro[indole-3,3'-piperidin]-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.179126
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9769596
• LogD (pH = 7.4): 1.9769626
• Log P: 1.9769633
• Molar Refractivity: 101.3654 cm^3
• Polarizability: 39.271286 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.44
• LOG S: -2.19
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 1