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

• ChemBase ID: 670269
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(Cc1n(ccn1)Cc1ccccc1)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)Cc1nccn1Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C20H24N4O3/c25-18-12-16(19(26)27)20(22-18)6-9-23(10-7-20)14-17-21-8-11-24(17)13-15-4-2-1-3-5-15/h1-5,8,11,16H,6-7,9-10,12-14H2,(H,22,25)(H,26,27)
• InChIKey: CVPPYWXCOZTSPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.332803
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7973105
• LogD (pH = 7.4): -2.2763922
• Log P: -1.8191497
• Molar Refractivity: 100.0882 cm^3
• Polarizability: 38.718388 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.46
• LOG S: -2.28
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 5