1-(adamantan-1-yl)-2-(1H-imidazol-1-yl)ethan-1-one

• ChemBase ID: 4993
• Molecular Formular: C15H20N2O
• Molecular Mass: 244.3321
• Monoisotopic Mass: 244.15756327
• SMILES: n1(cncc1)CC(=O)C12CC3CC(C2)CC(C1)C3
• Canonical SMILES: O=C(C12CC3CC(C2)CC(C1)C3)Cn1cncc1
• InChI: InChI=1S/C15H20N2O/c18-14(9-17-2-1-16-10-17)15-6-11-3-12(7-15)5-13(4-11)8-15/h1-2,10-13H,3-9H2
• InChIKey: BBCQJSMDKDHVKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantan-1-yl)-2-(1H-imidazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(adamantan-1-yl)-2-(imidazol-1-yl)ethanone
• Synonyms: 1-(adamantan-1-yl)-2-(1H-imidazol-1-yl)ethanone

Database IDs

• PubChem SID: 160968425; 99443813
• PubChem CID: 20541332

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.920383
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9639362
• LogD (pH = 7.4): 2.4284785
• Log P: 2.4891827
• Molar Refractivity: 69.2898 cm^3
• Polarizability: 27.12461 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.79
• LOG S: -2.97
• Solubility (Water): 2.62e-01 g/l

DETAILS

DrugBank - DB07342

Drug information: experimental