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

• ChemBase ID: 433206
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(c1ncc(C(=O)NCC)cc1)CC2
• Canonical SMILES: CCNC(=O)c1ccc(nc1)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C20H23N5O2/c1-2-21-18(26)14-7-8-17(22-13-14)25-11-9-20(10-12-25)19(27)23-15-5-3-4-6-16(15)24-20/h3-8,13,24H,2,9-12H2,1H3,(H,21,26)(H,23,27)
• InChIKey: ZHXPSPBLFKFCPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.964027
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.2496405
• LogD (pH = 7.4): 1.3377874
• Log P: 1.3390462
• Molar Refractivity: 107.4254 cm^3
• Polarizability: 38.620728 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.8
• LOG S: -3.4
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 3