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

• ChemBase ID: 194643
• Molecular Formular: C20H27NO3
• Molecular Mass: 329.43328
• Monoisotopic Mass: 329.19909373
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(\NCCc1cc(c(cc1)OC)OC)/C)(C)C
• Canonical SMILES: COc1cc(CCN/C(=C/2\C(=O)C[C@@H]3[C@H]2C3(C)C)/C)ccc1OC
• InChI: InChI=1S/C20H27NO3/c1-12(18-15(22)11-14-19(18)20(14,2)3)21-9-8-13-6-7-16(23-4)17(10-13)24-5/h6-7,10,14,19,21H,8-9,11H2,1-5H3/b18-12+/t14-,19-/m1/s1
• InChIKey: XIURQJMAEMJWEL-YUIXEQDVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250553
• PubChem CID: 16398352

CALCULATED PROPERTIES

• Acid pKa: 19.54102
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6224923
• LogD (pH = 7.4): 2.721442
• Log P: 2.7228613
• Molar Refractivity: 96.2649 cm^3
• Polarizability: 36.893467 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds