8-[3-(1H-imidazol-2-yl)benzoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 359119
• Molecular Formular: C20H22N4O4
• Molecular Mass: 382.41308
• Monoisotopic Mass: 382.1641052
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)c1cc(c3ncc[nH]3)ccc1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)c1cccc(c1)c1ncc[nH]1)C
• InChI: InChI=1S/C20H22N4O4/c1-23-16(25)12-15(19(27)28)20(23)5-9-24(10-6-20)18(26)14-4-2-3-13(11-14)17-21-7-8-22-17/h2-4,7-8,11,15H,5-6,9-10,12H2,1H3,(H,21,22)(H,27,28)
• InChIKey: FKSWMQMKCKIYNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[3-(1H-imidazol-2-yl)benzoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-[3-(1H-imidazol-2-yl)benzoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-[3-(1H-imidazol-2-yl)benzoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.051049
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3529261
• LogD (pH = 7.4): -2.42207
• Log P: -1.2935838
• Molar Refractivity: 111.5793 cm^3
• Polarizability: 38.962704 Å^3
• Polar Surface Area: 106.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.06
• LOG S: -3.25
• Polar Surface Area: 106.6 Å^2
• Rotatable Bonds: 3