4'-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 629591
• Molecular Formular: C21H21N5O2
• Molecular Mass: 375.42374
• Monoisotopic Mass: 375.16952494
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)Cc1cc(no1)c1ncccc1
• Canonical SMILES: O=C1N(Cc2onc(c2)c2ccccn2)c2ccccc2NC21CCNCC2
• InChI: InChI=1S/C21H21N5O2/c27-20-21(8-11-22-12-9-21)24-17-6-1-2-7-19(17)26(20)14-15-13-18(25-28-15)16-5-3-4-10-23-16/h1-7,10,13,22,24H,8-9,11-12,14H2
• InChIKey: FSRYKUCMLFSJLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4'-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 4'-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 4'-{[3-(2-pyridinyl)-5-isoxazolyl]methyl}-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.873586
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8712056
• LogD (pH = 7.4): -0.9795416
• Log P: 1.331308
• Molar Refractivity: 106.0352 cm^3
• Polarizability: 41.2616 Å^3
• Polar Surface Area: 83.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.91
• LOG S: -2.71
• Polar Surface Area: 83.29 Å^2
• Rotatable Bonds: 3