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

• ChemBase ID: 194509
• Molecular Formular: C17H21NO2
• Molecular Mass: 271.35414
• Monoisotopic Mass: 271.15722892
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(\Nc1c(OC)cccc1)/C)(C)C
• Canonical SMILES: COc1ccccc1N/C(=C/1\C(=O)C[C@@H]2[C@H]1C2(C)C)/C
• InChI: InChI=1S/C17H21NO2/c1-10(18-12-7-5-6-8-14(12)20-4)15-13(19)9-11-16(15)17(11,2)3/h5-8,11,16,18H,9H2,1-4H3/b15-10+/t11-,16-/m1/s1
• InChIKey: UZOQDLREUIMSED-OHLSAQJJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250419
• PubChem CID: 5417082

CALCULATED PROPERTIES

• Acid pKa: 15.482865
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5063002
• LogD (pH = 7.4): 2.5063007
• Log P: 2.5063007
• Molar Refractivity: 81.9925 cm^3
• Polarizability: 30.774471 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds