(1S,2Z,5R)-6,6-dimethyl-2-(1-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}ethylidene)bicyclo[3.1.0]hexan-3-one

• ChemBase ID: 186246
• Molecular Formular: C20H31NO
• Molecular Mass: 301.46624
• Monoisotopic Mass: 301.24056462
• SMILES: C\1(=C(\N2C3CC(C2)(CC(C3)(C)C)C)/C)/[C@@H]2C([C@@H]2CC1=O)(C)C
• Canonical SMILES: O=C1C[C@@H]2[C@H](/C/1=C(/N1CC3(CC1CC(C3)(C)C)C)\C)C2(C)C
• InChI: InChI=1S/C20H31NO/c1-12(16-15(22)7-14-17(16)19(14,4)5)21-11-20(6)9-13(21)8-18(2,3)10-20/h13-14,17H,7-11H2,1-6H3/b16-12+/t13?,14-,17-,20?/m1/s1
• InChIKey: YMYZFEUFVGKZEM-MYTSHZAYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2Z,5R)-6,6-dimethyl-2-(1-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}ethylidene)bicyclo[3.1.0]hexan-3-one
• IUPAC Traditional name: (1S,2Z,5R)-6,6-dimethyl-2-(1-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}ethylidene)bicyclo[3.1.0]hexan-3-one

Database IDs

• PubChem SID: 164242156
• PubChem CID: 16396525

CALCULATED PROPERTIES

• Acid pKa: 19.44554
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7429345
• LogD (pH = 7.4): 2.4939659
• Log P: 3.6193264
• Molar Refractivity: 91.8406 cm^3
• Polarizability: 35.62786 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Isomers 1:2, E/Z Isomers
• Classification: Derivatives & analogs of Natural Compounds