N-[(1S,3R,7R,8S)-2-oxa-6-azatricyclo[4.2.1.03,7]nonan-8-yl]acetamide hydrochloride

• ChemBase ID: 187740
• Molecular Formular: C9H15ClN2O2
• Molecular Mass: 218.6806
• Monoisotopic Mass: 218.08220541
• SMILES: [C@@H]1([C@H]2N3C[C@H]1O[C@@H]2CC3)NC(=O)C.Cl
• Canonical SMILES: CC(=O)N[C@@H]1[C@H]2CN3[C@H]1[C@H](O2)CC3.Cl
• InChI: InChI=1S/C9H14N2O2.ClH/c1-5(12)10-8-7-4-11-3-2-6(13-7)9(8)11;/h6-9H,2-4H2,1H3,(H,10,12);1H/t6-,7+,8-,9?;/m1./s1
• InChIKey: CZJGYIYRBAMUIK-RMZPZCLUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3R,7R,8S)-2-oxa-6-azatricyclo[4.2.1.0^3,^7]nonan-8-yl]acetamide hydrochloride
• IUPAC Traditional name: N-[(1S,3R,7R,8S)-2-oxa-6-azatricyclo[4.2.1.0^3,^7]nonan-8-yl]acetamide hydrochloride

Database IDs

• PubChem SID: 164243650
• PubChem CID: 52993543

CALCULATED PROPERTIES

• Acid pKa: 13.807812
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4460118
• LogD (pH = 7.4): -1.1653173
• Log P: -1.05049
• Molar Refractivity: 46.0644 cm^3
• Polarizability: 18.58235 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Description: Diastereomers
• Classification: Genuine Natural Compounds