1-(1H-imidazol-4-ylmethyl)-8-(quinolin-6-yl)-1,8-diazaspiro[4.5]decane

• ChemBase ID: 514540
• Molecular Formular: C21H25N5
• Molecular Mass: 347.4567
• Monoisotopic Mass: 347.21099583
• SMILES: N1(C2(CCN(c3cc4c(nccc4)cc3)CC2)CCC1)Cc1nc[nH]c1
• Canonical SMILES: C1CN(C2(C1)CCN(CC2)c1ccc2c(c1)cccn2)Cc1c[nH]cn1
• InChI: InChI=1S/C21H25N5/c1-3-17-13-19(4-5-20(17)23-9-1)25-11-7-21(8-12-25)6-2-10-26(21)15-18-14-22-16-24-18/h1,3-5,9,13-14,16H,2,6-8,10-12,15H2,(H,22,24)
• InChIKey: QRIAAHGOHSNVKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-imidazol-4-ylmethyl)-8-(quinolin-6-yl)-1,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 1-(1H-imidazol-4-ylmethyl)-8-(quinolin-6-yl)-1,8-diazaspiro[4.5]decane
• Synonyms: 6-[1-(1H-imidazol-4-ylmethyl)-1,8-diazaspiro[4.5]dec-8-yl]quinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.9084
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6509379
• LogD (pH = 7.4): 1.0722048
• Log P: 2.2827916
• Molar Refractivity: 104.3348 cm^3
• Polarizability: 41.17082 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: 1.73
• LOG S: -2.2
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 3