(2E)-3-(4-methoxyphenyl)-1-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}prop-2-en-1-one

• ChemBase ID: 186869
• Molecular Formular: C20H27NO2
• Molecular Mass: 313.43388
• Monoisotopic Mass: 313.20417911
• SMILES: N1(C2CC(C1)(CC(C2)(C)C)C)C(=O)/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)N1CC2(CC1CC(C2)(C)C)C
• InChI: InChI=1S/C20H27NO2/c1-19(2)11-16-12-20(3,13-19)14-21(16)18(22)10-7-15-5-8-17(23-4)9-6-15/h5-10,16H,11-14H2,1-4H3/b10-7+
• InChIKey: YUNPEDDTJNLGFQ-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-methoxyphenyl)-1-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(4-methoxyphenyl)-1-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}prop-2-en-1-one

Database IDs

• PubChem SID: 164242779
• PubChem CID: 5856873

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.829359
• LogD (pH = 7.4): 3.830025
• Log P: 3.8300333
• Molar Refractivity: 93.7137 cm^3
• Polarizability: 36.375767 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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