1-(2-aminopyridine-4-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 821246
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)c1cc(ncc1)N)CC2
• Canonical SMILES: Nc1nccc(c1)C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C18H19N5O2/c19-15-11-12(5-8-20-15)16(24)23-9-6-18(7-10-23)17(25)21-13-3-1-2-4-14(13)22-18/h1-5,8,11,22H,6-7,9-10H2,(H2,19,20)(H,21,25)
• InChIKey: DTEJUDKKQYBAFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminopyridine-4-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-(2-aminopyridine-4-carbonyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-(2-aminoisonicotinoyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.97373
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.14735387
• LogD (pH = 7.4): 0.26716125
• Log P: 0.26894453
• Molar Refractivity: 97.8453 cm^3
• Polarizability: 34.948597 Å^3
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.36
• LOG S: -1.97
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 1