N-[(3R,5S,7s)-adamantan-1-yl](2H3)acetamide

• ChemBase ID: 159075
• Molecular Formular: C12H19NO
• Molecular Mass: 193.28536
• Monoisotopic Mass: 193.14666423
• SMILES: [C@@H]12C[C@H]3C[C@@H](C1)CC(C2)(NC(=O)C)C3
• Canonical SMILES: CC(=O)NC12C[C@@H]3C[C@H](C2)C[C@H](C1)C3
• InChI: InChI=1S/C12H19NO/c1-8(14)13-12-5-9-2-10(6-12)4-11(3-9)7-12/h9-11H,2-7H2,1H3,(H,13,14)
• InChIKey: BCVXYGJCDZPKGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S,7s)-adamantan-1-yl](^2H₃)acetamide
• IUPAC Traditional name: N-[(3R,5S,7s)-adamantan-1-yl](^2H₃)acetamide
• Synonyms: 1-Acetamido-d3-adamantane; 1-Acetamido-d3-tricyclo[3.3.1.1(3,7)]decane; 1-Acetylamino-d3-adamantane; N-(1-Adamanthyl)acetamide-d3; N-1-Acetyl-d3-1-adamantanamine; N-Acetyl-d3 Adamantamine

Database IDs

• PubChem SID: 162253210
• PubChem CID: 46779938

CALCULATED PROPERTIES

• Acid pKa: 15.955261
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2847914
• LogD (pH = 7.4): 1.2847941
• Log P: 1.2847941
• Molar Refractivity: 54.9794 cm^3
• Polarizability: 21.851929 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A168052

A labelled metabolite of Adamantanamine.