1-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 596419
• Molecular Formular: C16H18N6O2S2
• Molecular Mass: 390.48312
• Monoisotopic Mass: 390.09326585
• SMILES: s1c(nnc1N)SCC(=O)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)Nc1ccccc1NC2=O)CSc1nnc(s1)N
• InChI: InChI=1S/C16H18N6O2S2/c17-14-20-21-15(26-14)25-9-12(23)22-7-5-16(6-8-22)13(24)18-10-3-1-2-4-11(10)19-16/h1-4,19H,5-9H2,(H2,17,20)(H,18,24)
• InChIKey: IGKSSQAAVAKTOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-{[(5-amino-1,3,4-thiadiazol-2-yl)thio]acetyl}-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.9594755
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.17295262
• LogD (pH = 7.4): 0.17298757
• Log P: 0.17298917
• Molar Refractivity: 105.7014 cm^3
• Polarizability: 37.97578 Å^3
• Polar Surface Area: 113.24 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: 1.51
• LOG S: -3.34
• Polar Surface Area: 113.24 Å^2
• Rotatable Bonds: 3