1-(1,3-benzothiazole-5-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 523938
• Molecular Formular: C20H18N4O2S
• Molecular Mass: 378.44752
• Monoisotopic Mass: 378.11504684
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)c1cc3ncsc3cc1)CC2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)C(=O)c1ccc2c(c1)ncs2
• InChI: InChI=1S/C20H18N4O2S/c25-18(13-5-6-17-16(11-13)21-12-27-17)24-9-7-20(8-10-24)19(26)22-14-3-1-2-4-15(14)23-20/h1-6,11-12,23H,7-10H2,(H,22,26)
• InChIKey: UYXICLFFRJOGGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-benzothiazole-5-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-(1,3-benzothiazole-5-carbonyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-(1,3-benzothiazol-5-ylcarbonyl)-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): 1.8612884
• LogD (pH = 7.4): 1.8613096
• Log P: 1.8613113
• Molar Refractivity: 106.059 cm^3
• Polarizability: 39.983677 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: 1.21
• LOG S: -2.99
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 1