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

• ChemBase ID: 193468
• Molecular Formular: C18H23NO2
• Molecular Mass: 285.38072
• Monoisotopic Mass: 285.17287898
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(\NCc1ccc(cc1)OC)/C)(C)C
• Canonical SMILES: COc1ccc(cc1)CN/C(=C/1\C(=O)C[C@@H]2[C@H]1C2(C)C)/C
• InChI: InChI=1S/C18H23NO2/c1-11(16-15(20)9-14-17(16)18(14,2)3)19-10-12-5-7-13(21-4)8-6-12/h5-8,14,17,19H,9-10H2,1-4H3/b16-11+/t14-,17-/m1/s1
• InChIKey: AQWGWMZCVZFNSU-HCIRMPLMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249378
• PubChem CID: 16398105

CALCULATED PROPERTIES

• Acid pKa: 19.578905
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5546649
• LogD (pH = 7.4): 2.5913825
• Log P: 2.5918713
• Molar Refractivity: 85.0467 cm^3
• Polarizability: 32.612003 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds