4'-(quinolin-8-ylmethyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 703369
• Molecular Formular: C22H22N4O
• Molecular Mass: 358.43628
• Monoisotopic Mass: 358.17936134
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)Cc1c2ncccc2ccc1
• Canonical SMILES: O=C1N(Cc2cccc3c2nccc3)c2ccccc2NC21CCNCC2
• InChI: InChI=1S/C22H22N4O/c27-21-22(10-13-23-14-11-22)25-18-8-1-2-9-19(18)26(21)15-17-6-3-5-16-7-4-12-24-20(16)17/h1-9,12,23,25H,10-11,13-15H2
• InChIKey: LBJWABSOLQSECH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4'-(quinolin-8-ylmethyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 4'-(quinolin-8-ylmethyl)-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 4'-(8-quinolinylmethyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.884943
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.216158
• LogD (pH = 7.4): -0.30790314
• Log P: 2.0031626
• Molar Refractivity: 106.4017 cm^3
• Polarizability: 41.867905 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.65
• LOG S: -4.08
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 2