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

• ChemBase ID: 678106
• Molecular Formular: C23H21N3O3
• Molecular Mass: 387.43114
• Monoisotopic Mass: 387.15829155
• SMILES: c1(C(=O)N2CCC3(C(=O)Nc4c(N3)cccc4)CC2)c(c2c(cc1)cccc2)O
• Canonical SMILES: O=C(c1ccc2c(c1O)cccc2)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C23H21N3O3/c27-20-16-6-2-1-5-15(16)9-10-17(20)21(28)26-13-11-23(12-14-26)22(29)24-18-7-3-4-8-19(18)25-23/h1-10,25,27H,11-14H2,(H,24,29)
• InChIKey: VOHVRARCTREFHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7879324
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.0547817
• LogD (pH = 7.4): 2.9093418
• Log P: 3.0569968
• Molar Refractivity: 113.4194 cm^3
• Polarizability: 42.79447 Å^3
• Polar Surface Area: 81.67 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: 2.65
• LOG S: -3.71
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 1