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

• ChemBase ID: 553605
• Molecular Formular: C17H20N6O2
• Molecular Mass: 340.3797
• Monoisotopic Mass: 340.16477391
• SMILES: C(=O)(C(n1ncnc1)C)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: O=C(C(n1cncn1)C)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C17H20N6O2/c1-12(23-11-18-10-19-23)15(24)22-8-6-17(7-9-22)16(25)20-13-4-2-3-5-14(13)21-17/h2-5,10-12,21H,6-9H2,1H3,(H,20,25)
• InChIKey: WUHUXJWEWCJNAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1H-1,2,4-triazol-1-yl)propanoyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-[2-(1,2,4-triazol-1-yl)propanoyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-[2-(1H-1,2,4-triazol-1-yl)propanoyl]-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): -0.14864373
• LogD (pH = 7.4): -0.14841361
• Log P: -0.14840956
• Molar Refractivity: 106.3881 cm^3
• Polarizability: 34.5572 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: 0.12
• LOG S: -3.1
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 2