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

• ChemBase ID: 193024
• Molecular Formular: C15H19NO2
• Molecular Mass: 245.31686
• Monoisotopic Mass: 245.14157885
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(\NCc1occc1)/C)(C)C
• Canonical SMILES: C/C(=C\1/C(=O)C[C@@H]2[C@H]1C2(C)C)/NCc1ccco1
• InChI: InChI=1S/C15H19NO2/c1-9(16-8-10-5-4-6-18-10)13-12(17)7-11-14(13)15(11,2)3/h4-6,11,14,16H,7-8H2,1-3H3/b13-9+/t11-,14-/m1/s1
• InChIKey: GVSUTPOSFVGGRI-FGEHYREYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248934
• PubChem CID: 16397981

CALCULATED PROPERTIES

• Acid pKa: 19.659481
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.806941
• LogD (pH = 7.4): 1.8097533
• Log P: 1.8097892
• Molar Refractivity: 70.9744 cm^3
• Polarizability: 26.954756 Å^3
• Polar Surface Area: 42.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds