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

• ChemBase ID: 159101
• Molecular Formular: C13H21NO
• Molecular Mass: 207.31194
• Monoisotopic Mass: 207.1623143
• SMILES: [C@]12(C[C@H]3C[C@@H](C1)C[C@@](C2)(C3)NC(=O)C)C
• Canonical SMILES: CC(=O)N[C@]12C[C@@H]3C[C@H](C1)C[C@](C2)(C3)C
• InChI: InChI=1S/C13H21NO/c1-9(15)14-13-6-10-3-11(7-13)5-12(2,4-10)8-13/h10-11H,3-8H2,1-2H3,(H,14,15)/t10-,11+,12-,13-
• InChIKey: SANVSQCVSVDXSG-WNGYAQOMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1s,3s,5R,7S)-3-methyladamantan-1-yl]acetamide
• IUPAC Traditional name: N-[(1s,3s,5R,7S)-3-methyladamantan-1-yl]acetamide
• Synonyms: N-(3-Methyltricyclo[3.3.1.13,7]dec-1-yl)acetamide; N-(3-Methyl-1-adamantyl)acetamide; 1-Acetamido-3-methyladamantane; 1-Methyl-3-acetamidoadamantane; NSC 179381; N-Acetyl Demethyl Memantine

Database IDs

• CAS Number: 778-09-6
• PubChem SID: 162253236
• PubChem CID: 24807220

CALCULATED PROPERTIES

• Acid pKa: 16.003489
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5848384
• LogD (pH = 7.4): 1.5848413
• Log P: 1.5848413
• Molar Refractivity: 59.4545 cm^3
• Polarizability: 23.693762 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol

DETAILS

Toronto Research Chemicals - A173510

An analogue of Adamantane.

REFERENCES

• Henkel, J., et al.: J. Med. Chem., 25, 51 (1982)