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

• ChemBase ID: 369651
• Molecular Formular: C22H27N5
• Molecular Mass: 361.48328
• Monoisotopic Mass: 361.22664589
• SMILES: c1(N2CCC3(N(Cc4ncc[nH]4)CCC3)CC2)c2c(nc(c1)C)cccc2
• Canonical SMILES: Cc1cc(N2CCC3(CC2)CCCN3Cc2ncc[nH]2)c2c(n1)cccc2
• InChI: InChI=1S/C22H27N5/c1-17-15-20(18-5-2-3-6-19(18)25-17)26-13-8-22(9-14-26)7-4-12-27(22)16-21-23-10-11-24-21/h2-3,5-6,10-11,15H,4,7-9,12-14,16H2,1H3,(H,23,24)
• InChIKey: BSFVCGISSZSADS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.61807
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8875287
• LogD (pH = 7.4): 0.35560706
• Log P: 2.4058564
• Molar Refractivity: 108.7755 cm^3
• Polarizability: 42.93371 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.19
• LOG S: -3.55
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 3