1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 754232
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(Cc1n(ccn1)CC)CC2
• Canonical SMILES: CCn1ccnc1CN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C18H23N5O/c1-2-23-12-9-19-16(23)13-22-10-7-18(8-11-22)17(24)20-14-5-3-4-6-15(14)21-18/h3-6,9,12,21H,2,7-8,10-11,13H2,1H3,(H,20,24)
• InChIKey: CVFSYVMOQNBFEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.973748
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.46886134
• LogD (pH = 7.4): 0.7667622
• Log P: 0.8996702
• Molar Refractivity: 96.5863 cm^3
• Polarizability: 35.633392 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.63
• LOG S: -2.96
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 3