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

• ChemBase ID: 490351
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c1(c(C(=O)OCC)cccn1)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: CCOC(=O)c1cccnc1N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C20H22N4O3/c1-2-27-18(25)14-6-5-11-21-17(14)24-12-9-20(10-13-24)19(26)22-15-7-3-4-8-16(15)23-20/h3-8,11,23H,2,9-10,12-13H2,1H3,(H,22,26)
• InChIKey: BVFWGUPYJMFOJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2-{3'-oxo-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-1-yl}pyridine-3-carboxylate
• Synonyms: ethyl 2-(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): 2.1937866
• LogD (pH = 7.4): 2.2671783
• Log P: 2.2682068
• Molar Refractivity: 105.4756 cm^3
• Polarizability: 38.374348 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: 2.19
• LOG S: -3.74
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 4