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

• ChemBase ID: 758356
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: C(=O)(N1CC2(CN(C(=O)CC2)CCOC)CCC1)c1c(c2ncc[nH]2)cccc1
• Canonical SMILES: COCCN1CC2(CCCN(C2)C(=O)c2ccccc2c2ncc[nH]2)CCC1=O
• InChI: InChI=1S/C22H28N4O3/c1-29-14-13-25-15-22(9-7-19(25)27)8-4-12-26(16-22)21(28)18-6-3-2-5-17(18)20-23-10-11-24-20/h2-3,5-6,10-11H,4,7-9,12-16H2,1H3,(H,23,24)
• InChIKey: FYXODKIMFNTLEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.354507
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6053852
• LogD (pH = 7.4): 1.1520736
• Log P: 1.1710137
• Molar Refractivity: 121.0378 cm^3
• Polarizability: 42.790764 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.11
• LOG S: -3.31
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 5