8-benzoyl-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 864754
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: N1(C(=O)c2ccccc2)CC2(CN(C(=O)CC2)CCc2nc[nH]c2)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)CCc1nc[nH]c1)c1ccccc1
• InChI: InChI=1S/C21H26N4O2/c26-19-7-10-21(14-24(19)12-8-18-13-22-16-23-18)9-4-11-25(15-21)20(27)17-5-2-1-3-6-17/h1-3,5-6,13,16H,4,7-12,14-15H2,(H,22,23)
• InChIKey: OAPRJXVAYZDOEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-benzoyl-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-benzoyl-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-benzoyl-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101818
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.44715583
• LogD (pH = 7.4): 1.184171
• Log P: 1.2361767
• Molar Refractivity: 103.6825 cm^3
• Polarizability: 39.58022 Å^3
• Polar Surface Area: 69.3 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: 0.58
• LOG S: -2.37
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4