2-[2-(1H-imidazol-4-yl)ethyl]-8-(quinoxalin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 862423
• Molecular Formular: C22H26N6O
• Molecular Mass: 390.48144
• Monoisotopic Mass: 390.21680948
• SMILES: N1(C(=O)CCC2(C1)CN(c1nc3c(nc1)cccc3)CCC2)CCc1nc[nH]c1
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCCN(C2)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C22H26N6O/c29-21-6-9-22(15-28(21)11-7-17-12-23-16-25-17)8-3-10-27(14-22)20-13-24-18-4-1-2-5-19(18)26-20/h1-2,4-5,12-13,16H,3,6-11,14-15H2,(H,23,25)
• InChIKey: WZHHREAUHKRMPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(quinoxalin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(quinoxalin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[2-(1H-imidazol-4-yl)ethyl]-8-quinoxalin-2-yl-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.88
• LOG S: -2.8
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4

JChem

• H Donor: 1
• LogD (pH = 5.5): 1.1766162
• LogD (pH = 7.4): 1.9145013
• Log P: 1.9665183
• Molar Refractivity: 110.9452 cm^3
• Polarizability: 43.60545 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.101818
• H Acceptors: 5