8-[(2-butyl-1H-imidazol-4-yl)methyl]-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane

• ChemBase ID: 823570
• Molecular Formular: C23H34N4
• Molecular Mass: 366.54286
• Monoisotopic Mass: 366.27834711
• SMILES: C12(N(CC(C1)c1ccccc1)C)CCN(Cc1nc([nH]c1)CCCC)CC2
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC2(CC1)CC(CN2C)c1ccccc1
• InChI: InChI=1S/C23H34N4/c1-3-4-10-22-24-16-21(25-22)18-27-13-11-23(12-14-27)15-20(17-26(23)2)19-8-6-5-7-9-19/h5-9,16,20H,3-4,10-15,17-18H2,1-2H3,(H,24,25)
• InChIKey: IDHUIVJDSRWMFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2-butyl-1H-imidazol-4-yl)methyl]-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 8-[(2-butyl-1H-imidazol-4-yl)methyl]-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane
• Synonyms: 8-[(2-butyl-1H-imidazol-4-yl)methyl]-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.287119
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2463886
• LogD (pH = 7.4): 0.55202305
• Log P: 3.4455314
• Molar Refractivity: 112.7512 cm^3
• Polarizability: 43.99672 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.15
• LOG S: -3.56
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 6