8-[(1-methyl-1H-imidazol-2-yl)methyl]-2-[(2E)-3-phenylprop-2-en-1-yl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 488659
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: c1(n(ccn1)C)CN1CCC2(CN(C(=O)C2)C/C=C/c2ccccc2)CC1
• Canonical SMILES: O=C1CC2(CN1C/C=C/c1ccccc1)CCN(CC2)Cc1nccn1C
• InChI: InChI=1S/C22H28N4O/c1-24-15-11-23-20(24)17-25-13-9-22(10-14-25)16-21(27)26(18-22)12-5-8-19-6-3-2-4-7-19/h2-8,11,15H,9-10,12-14,16-18H2,1H3/b8-5+
• InChIKey: WSZPRHHOQCTCKW-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(1-methyl-1H-imidazol-2-yl)methyl]-2-[(2E)-3-phenylprop-2-en-1-yl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-[(1-methylimidazol-2-yl)methyl]-2-[(2E)-3-phenylprop-2-en-1-yl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-[(1-methyl-1H-imidazol-2-yl)methyl]-2-[(2E)-3-phenyl-2-propen-1-yl]-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Polarizability: 41.71217 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.21111767
• LogD (pH = 7.4): 1.6309295
• Log P: 1.8673786
• Molar Refractivity: 109.2715 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0
• Log P: 2.47
• LOG S: -3.97