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

• ChemBase ID: 190505
• Molecular Formular: C18H23NO
• Molecular Mass: 269.38132
• Monoisotopic Mass: 269.17796436
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(/N[C@H](c1ccccc1)C)\C)(C)C
• Canonical SMILES: C/C(=C/1\C(=O)C[C@@H]2[C@H]1C2(C)C)/N[C@H](c1ccccc1)C
• InChI: InChI=1S/C18H23NO/c1-11(13-8-6-5-7-9-13)19-12(2)16-15(20)10-14-17(16)18(14,3)4/h5-9,11,14,17,19H,10H2,1-4H3/b16-12-/t11-,14+,17+/m0/s1
• InChIKey: RVJFEMUBLKEROV-HGWLCHSPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246415
• PubChem CID: 71753133

CALCULATED PROPERTIES

• Acid pKa: 19.569485
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1142936
• LogD (pH = 7.4): 3.165425
• Log P: 3.1661177
• Molar Refractivity: 83.0023 cm^3
• Polarizability: 31.956987 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds