(6R,7S)-6,7-dimethyl-N-(2-phenylethyl)-4-oxatricyclo[4.3.0.03,7]nonane-3-carboxamide

• ChemBase ID: 193440
• Molecular Formular: C19H25NO2
• Molecular Mass: 299.4073
• Monoisotopic Mass: 299.18852905
• SMILES: C12([C@@]3([C@@](C(C2)CC3)(CO1)C)C)C(=O)NCCc1ccccc1
• Canonical SMILES: O=C(C12OC[C@]3([C@]2(C)CCC3C1)C)NCCc1ccccc1
• InChI: InChI=1S/C19H25NO2/c1-17-13-22-19(12-15(17)8-10-18(17,19)2)16(21)20-11-9-14-6-4-3-5-7-14/h3-7,15H,8-13H2,1-2H3,(H,20,21)/t15?,17-,18+,19?/m1/s1
• InChIKey: BCICVXOJSZMETA-BEVRRMAYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6R,7S)-6,7-dimethyl-N-(2-phenylethyl)-4-oxatricyclo[4.3.0.0^3,^7]nonane-3-carboxamide
• IUPAC Traditional name: (6R,7S)-6,7-dimethyl-N-(2-phenylethyl)-4-oxatricyclo[4.3.0.0^3,^7]nonane-3-carboxamide

Database IDs

• PubChem SID: 164249350
• PubChem CID: 16398097

CALCULATED PROPERTIES

• Acid pKa: 15.386777
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0063884
• LogD (pH = 7.4): 3.0063884
• Log P: 3.0063884
• Molar Refractivity: 85.7898 cm^3
• Polarizability: 33.98248 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds