(1S,2Z,5R)-2-{1-[(4-acetylphenyl)amino]ethylidene}-6,6-dimethylbicyclo[3.1.0]hexan-3-one

• ChemBase ID: 189265
• Molecular Formular: C18H21NO2
• Molecular Mass: 283.36484
• Monoisotopic Mass: 283.15722892
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(\Nc1ccc(C(=O)C)cc1)/C)(C)C
• Canonical SMILES: C/C(=C\1/C(=O)C[C@@H]2[C@H]1C2(C)C)/Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C18H21NO2/c1-10(16-15(21)9-14-17(16)18(14,3)4)19-13-7-5-12(6-8-13)11(2)20/h5-8,14,17,19H,9H2,1-4H3/b16-10+/t14-,17-/m1/s1
• InChIKey: KQBYMUBFXNPBHE-BCZNVCAVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2Z,5R)-2-{1-[(4-acetylphenyl)amino]ethylidene}-6,6-dimethylbicyclo[3.1.0]hexan-3-one
• IUPAC Traditional name: (1S,2Z,5R)-2-{1-[(4-acetylphenyl)amino]ethylidene}-6,6-dimethylbicyclo[3.1.0]hexan-3-one

Database IDs

• PubChem SID: 164245175
• PubChem CID: 7069458

CALCULATED PROPERTIES

• Acid pKa: 16.102139
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2216194
• LogD (pH = 7.4): 2.2216194
• Log P: 2.2216194
• Molar Refractivity: 85.9321 cm^3
• Polarizability: 31.988897 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds