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

• ChemBase ID: 334174
• Molecular Formular: C17H18N4O2S
• Molecular Mass: 342.41542
• Monoisotopic Mass: 342.11504684
• SMILES: c1(nc(sc1)C)C(=O)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C17H18N4O2S/c1-11-18-14(10-24-11)15(22)21-8-6-17(7-9-21)16(23)19-12-4-2-3-5-13(12)20-17/h2-5,10,20H,6-9H2,1H3,(H,19,23)
• InChIKey: BDGKNBULPIPESY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methyl-1,3-thiazole-4-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-(2-methyl-1,3-thiazole-4-carbonyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.97373
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.88879025
• LogD (pH = 7.4): 0.8887918
• Log P: 0.88879323
• Molar Refractivity: 94.2654 cm^3
• Polarizability: 34.288948 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.09
• LOG S: -3.09
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 1