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

• ChemBase ID: 194389
• Molecular Formular: C18H22FNO
• Molecular Mass: 287.3717832
• Monoisotopic Mass: 287.16854255
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(\NCCc1ccc(F)cc1)/C)(C)C
• Canonical SMILES: C/C(=C\1/C(=O)C[C@@H]2[C@H]1C2(C)C)/NCCc1ccc(cc1)F
• InChI: InChI=1S/C18H22FNO/c1-11(16-15(21)10-14-17(16)18(14,2)3)20-9-8-12-4-6-13(19)7-5-12/h4-7,14,17,20H,8-10H2,1-3H3/b16-11+/t14-,17-/m1/s1
• InChIKey: KWTRSQHEVPSTKM-HCIRMPLMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250299
• PubChem CID: 16398308

CALCULATED PROPERTIES

• Acid pKa: 19.540773
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0795138
• LogD (pH = 7.4): 3.17947
• Log P: 3.1809058
• Molar Refractivity: 83.5549 cm^3
• Polarizability: 31.507198 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