ethyl 6-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}pyridine-3-carboxylate

• ChemBase ID: 670686
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(c1ncc(C(=O)OCC)cc1)CC2
• Canonical SMILES: CCOC(=O)c1ccc(nc1)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C20H22N4O3/c1-2-27-18(25)14-7-8-17(21-13-14)24-11-9-20(10-12-24)19(26)22-15-5-3-4-6-16(15)23-20/h3-8,13,23H,2,9-12H2,1H3,(H,22,26)
• InChIKey: QPFJEODMKKEUCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 6-{3'-oxo-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-1-yl}pyridine-3-carboxylate
• Synonyms: ethyl 6-(3'-oxo-3',4'-dihydro-1H,1'H-spiro[piperidine-4,2'-quinoxalin]-1-yl)nicotinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.97373
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.226335
• LogD (pH = 7.4): 2.2676506
• Log P: 2.2682068
• Molar Refractivity: 105.4756 cm^3
• Polarizability: 38.372524 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.68
• LOG S: -4.16
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 4