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

• ChemBase ID: 705977
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c1(c(C(=O)NC)cccn1)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: CNC(=O)c1cccnc1N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C19H21N5O2/c1-20-17(25)13-5-4-10-21-16(13)24-11-8-19(9-12-24)18(26)22-14-6-2-3-7-15(14)23-19/h2-7,10,23H,8-9,11-12H2,1H3,(H,20,25)(H,22,26)
• InChIKey: SNXUYERSWOUIOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 3
• Log P: 0.77
• LOG S: -2.42

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 12.943208
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.8357508
• LogD (pH = 7.4): 0.98001975
• Log P: 0.9822383
• Molar Refractivity: 102.6768 cm^3
• Polarizability: 36.785297 Å^3
• Polar Surface Area: 86.36 Å^2