2-ethyl-9-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 862057
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(Cc1nc(on1)C)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)Cc2noc(n2)C)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-3-25-15-21(13-18(20(25)26)17-7-5-4-6-8-17)9-11-24(12-10-21)14-19-22-16(2)27-23-19/h4-8,18H,3,9-15H2,1-2H3
• InChIKey: PXPMZQMASOYSHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4810352
• LogD (pH = 7.4): 2.3758187
• Log P: 2.4155705
• Molar Refractivity: 105.7484 cm^3
• Polarizability: 40.168262 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.37
• LOG S: -3.91
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 4