N-methyl-5-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-ylmethyl}furan-2-carboxamide

• ChemBase ID: 772611
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(Cc1oc(C(=O)NC)cc1)CC2
• Canonical SMILES: CNC(=O)c1ccc(o1)CN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C19H22N4O3/c1-20-17(24)16-7-6-13(26-16)12-23-10-8-19(9-11-23)18(25)21-14-4-2-3-5-15(14)22-19/h2-7,22H,8-12H2,1H3,(H,20,24)(H,21,25)
• InChIKey: NOVKGBQSHNDIGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-ylmethyl}furan-2-carboxamide
• IUPAC Traditional name: N-methyl-5-{3'-oxo-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-1-ylmethyl}furan-2-carboxamide
• Synonyms: N-methyl-5-[(3'-oxo-3',4'-dihydro-1H,1'H-spiro[piperidine-4,2'-quinoxalin]-1-yl)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.914259
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.467284
• LogD (pH = 7.4): 0.12247197
• Log P: 0.41905385
• Molar Refractivity: 100.9027 cm^3
• Polarizability: 36.788284 Å^3
• Polar Surface Area: 86.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.64
• LOG S: -2.33
• Polar Surface Area: 86.61 Å^2
• Rotatable Bonds: 3