1-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 694859
• Molecular Formular: C20H20N6O2
• Molecular Mass: 376.4118
• Monoisotopic Mass: 376.16477391
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)Nc1ccccc1NC2=O)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C20H20N6O2/c27-18(13-26-23-16-7-3-4-8-17(16)24-26)25-11-9-20(10-12-25)19(28)21-14-5-1-2-6-15(14)22-20/h1-8,22H,9-13H2,(H,21,28)
• InChIKey: JJIBSDPHLRXDLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-[2-(1,2,3-benzotriazol-2-yl)acetyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-(2H-1,2,3-benzotriazol-2-ylacetyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.97373
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0548227
• LogD (pH = 7.4): 1.0548217
• Log P: 1.0548232
• Molar Refractivity: 117.3549 cm^3
• Polarizability: 40.181866 Å^3
• Polar Surface Area: 92.15 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: 2.47
• LOG S: -4.05
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 2