1-(1H-imidazol-4-ylmethyl)-8-(quinoxalin-2-yl)-1,8-diazaspiro[4.5]decane

• ChemBase ID: 768550
• Molecular Formular: C20H24N6
• Molecular Mass: 348.44476
• Monoisotopic Mass: 348.2062448
• SMILES: n1c(N2CCC3(N(Cc4nc[nH]c4)CCC3)CC2)cnc2c1cccc2
• Canonical SMILES: C1CN(C2(C1)CCN(CC2)c1cnc2c(n1)cccc2)Cc1c[nH]cn1
• InChI: InChI=1S/C20H24N6/c1-2-5-18-17(4-1)22-13-19(24-18)25-10-7-20(8-11-25)6-3-9-26(20)14-16-12-21-15-23-16/h1-2,4-5,12-13,15H,3,6-11,14H2,(H,21,23)
• InChIKey: AFBCUBXPGILIKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-imidazol-4-ylmethyl)-8-(quinoxalin-2-yl)-1,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 1-(1H-imidazol-4-ylmethyl)-8-(quinoxalin-2-yl)-1,8-diazaspiro[4.5]decane
• Synonyms: 2-[1-(1H-imidazol-4-ylmethyl)-1,8-diazaspiro[4.5]dec-8-yl]quinoxaline

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908391
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.57843375
• LogD (pH = 7.4): 1.057447
• Log P: 2.045427
• Molar Refractivity: 102.1194 cm^3
• Polarizability: 40.257534 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.8
• LOG S: -1.42
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 3