(1S,2Z,5R)-6,6-dimethyl-2-{1-[(2-phenylethyl)amino]ethylidene}bicyclo[3.1.0]hexan-3-one

• ChemBase ID: 194046
• Molecular Formular: C18H23NO
• Molecular Mass: 269.38132
• Monoisotopic Mass: 269.17796436
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(\NCCc1ccccc1)/C)(C)C
• Canonical SMILES: C/C(=C\1/C(=O)C[C@@H]2[C@H]1C2(C)C)/NCCc1ccccc1
• InChI: InChI=1S/C18H23NO/c1-12(19-10-9-13-7-5-4-6-8-13)16-15(20)11-14-17(16)18(14,2)3/h4-8,14,17,19H,9-11H2,1-3H3/b16-12+/t14-,17-/m1/s1
• InChIKey: CAFWFNTYOUUMCP-QYPACOJMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249956
• PubChem CID: 5417068

CALCULATED PROPERTIES

• Acid pKa: 19.538715
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9279132
• LogD (pH = 7.4): 3.0366256
• Log P: 3.0382037
• Molar Refractivity: 83.3385 cm^3
• Polarizability: 31.880972 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds