2-ethyl-9-[(4-methyl-1H-imidazol-5-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane

• ChemBase ID: 409096
• Molecular Formular: C22H32N4
• Molecular Mass: 352.51628
• Monoisotopic Mass: 352.26269704
• SMILES: c1(c(nc[nH]1)C)CN1CCC2(CC(CN(C2)CC)c2ccccc2)CC1
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)Cc1[nH]cnc1C)c1ccccc1
• InChI: InChI=1S/C22H32N4/c1-3-25-14-20(19-7-5-4-6-8-19)13-22(16-25)9-11-26(12-10-22)15-21-18(2)23-17-24-21/h4-8,17,20H,3,9-16H2,1-2H3,(H,23,24)
• InChIKey: MEJPUJAJMSQYHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-9-[(4-methyl-1H-imidazol-5-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC Traditional name: 2-ethyl-9-[(5-methyl-3H-imidazol-4-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane
• Synonyms: 2-ethyl-9-[(4-methyl-1H-imidazol-5-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055712
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.8285782
• LogD (pH = 7.4): -0.53567445
• Log P: 2.539572
• Molar Refractivity: 108.8763 cm^3
• Polarizability: 42.152966 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.2
• LOG S: -3.5
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4