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

• ChemBase ID: 835380
• Molecular Formular: C20H23N3OS
• Molecular Mass: 353.48112
• Monoisotopic Mass: 353.15618337
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CC2)CCSc1ccccc1
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)CCSc1ccccc1
• InChI: InChI=1S/C20H23N3OS/c24-19-20(22-18-9-5-4-8-17(18)21-19)10-12-23(13-11-20)14-15-25-16-6-2-1-3-7-16/h1-9,22H,10-15H2,(H,21,24)
• InChIKey: OHAHVTSUYMMHRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.973762
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.041198082
• LogD (pH = 7.4): 1.7147036
• Log P: 2.810269
• Molar Refractivity: 107.0977 cm^3
• Polarizability: 40.114273 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.79
• LOG S: -5.01
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4