2-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 773052
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1C(C(=O)O)CC2(C1)CCNCC2
• Canonical SMILES: O=C(c1nc([nH]c1C)c1ccccc1)N1CC2(CC1C(=O)O)CCNCC2
• InChI: InChI=1S/C20H24N4O3/c1-13-16(23-17(22-13)14-5-3-2-4-6-14)18(25)24-12-20(7-9-21-10-8-20)11-15(24)19(26)27/h2-6,15,21H,7-12H2,1H3,(H,22,23)(H,26,27)
• InChIKey: LHFPHADUDLMZAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 2-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 2-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.29567
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.019841
• LogD (pH = 7.4): -1.0110679
• Log P: -1.0105333
• Molar Refractivity: 111.2347 cm^3
• Polarizability: 39.175636 Å^3
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.96
• LOG S: -2.71
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 3