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

• ChemBase ID: 201201
• Molecular Formular: C21H27NO2
• Molecular Mass: 325.44458
• Monoisotopic Mass: 325.20417911
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(\NC(C1CC1)c1ccc(cc1)OC)/C)(C)C
• Canonical SMILES: COc1ccc(cc1)C(C1CC1)N/C(=C/1\C(=O)C[C@@H]2[C@H]1C2(C)C)/C
• InChI: InChI=1S/C21H27NO2/c1-12(18-17(23)11-16-19(18)21(16,2)3)22-20(13-5-6-13)14-7-9-15(24-4)10-8-14/h7-10,13,16,19-20,22H,5-6,11H2,1-4H3/b18-12+/t16-,19-,20?/m1/s1
• InChIKey: KJGQFKVXAHSAKD-OXECTTTJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257111
• PubChem CID: 16399802

CALCULATED PROPERTIES

• Acid pKa: 19.56244
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3629541
• LogD (pH = 7.4): 3.4312713
• Log P: 3.4322157
• Molar Refractivity: 96.6589 cm^3
• Polarizability: 37.41038 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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