N-{1-[(1S,2E,5R)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}-3-phenylpropanamide

• ChemBase ID: 189635
• Molecular Formular: C19H23NO2
• Molecular Mass: 297.39142
• Monoisotopic Mass: 297.17287898
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(/NC(=O)CCc1ccccc1)\C)(C)C
• Canonical SMILES: O=C(N/C(=C\1/C(=O)C[C@@H]2[C@H]1C2(C)C)/C)CCc1ccccc1
• InChI: InChI=1S/C19H23NO2/c1-12(17-15(21)11-14-18(17)19(14,2)3)20-16(22)10-9-13-7-5-4-6-8-13/h4-8,14,18H,9-11H2,1-3H3,(H,20,22)/b17-12-/t14-,18-/m1/s1
• InChIKey: UWKYXMTWURYDJA-IQVIHNBBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(1S,2E,5R)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}-3-phenylpropanamide
• IUPAC Traditional name: N-{1-[(1S,2E,5R)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}-3-phenylpropanamide

Database IDs

• PubChem SID: 164245545
• PubChem CID: 7078904

CALCULATED PROPERTIES

• Acid pKa: 13.7757
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6902442
• LogD (pH = 7.4): 2.690244
• Log P: 2.6902442
• Molar Refractivity: 87.963 cm^3
• Polarizability: 33.85315 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds