3-(2-oxo-2-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}ethyl)-1λ6-thiolane-1,1-dione

• ChemBase ID: 795235
• Molecular Formular: C18H23N3O4S
• Molecular Mass: 377.45792
• Monoisotopic Mass: 377.14092723
• SMILES: S1(=O)(=O)CC(CC(=O)N2CCC3(C(=O)Nc4c(N3)cccc4)CC2)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)Nc1ccccc1NC2=O)CC1CCS(=O)(=O)C1
• InChI: InChI=1S/C18H23N3O4S/c22-16(11-13-5-10-26(24,25)12-13)21-8-6-18(7-9-21)17(23)19-14-3-1-2-4-15(14)20-18/h1-4,13,20H,5-12H2,(H,19,23)
• InChIKey: DFUAHDOLGHMXST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxo-2-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}ethyl)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-(2-oxo-2-{3'-oxo-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-1-yl}ethyl)-1λ^6-thiolane-1,1-dione
• Synonyms: 1-[(1,1-dioxidotetrahydro-3-thienyl)acetyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.867604
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0112596
• LogD (pH = 7.4): -1.0112408
• Log P: -1.0112394
• Molar Refractivity: 100.3201 cm^3
• Polarizability: 38.026867 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.26
• LOG S: -3.04
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 2