8-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-[(2E)-3-phenylprop-2-en-1-yl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 524645
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: c1(nnc(o1)C)CN1CCC2(CN(C(=O)C2)C/C=C/c2ccccc2)CC1
• Canonical SMILES: O=C1CC2(CN1C/C=C/c1ccccc1)CCN(CC2)Cc1nnc(o1)C
• InChI: InChI=1S/C21H26N4O2/c1-17-22-23-19(27-17)15-24-12-9-21(10-13-24)14-20(26)25(16-21)11-5-8-18-6-3-2-4-7-18/h2-8H,9-16H2,1H3/b8-5+
• InChIKey: ALBIUMMRCLFYJV-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-[(2E)-3-phenylprop-2-en-1-yl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-[(2E)-3-phenylprop-2-en-1-yl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-[(2E)-3-phenyl-2-propen-1-yl]-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6839021
• LogD (pH = 7.4): 0.7084913
• Log P: 0.866677
• Molar Refractivity: 106.7863 cm^3
• Polarizability: 40.00057 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.37
• LOG S: -3.9
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 5