(1S,2Z,5R)-6,6-dimethyl-2-{1-[(1-{tricyclo[4.3.1.03,8]decan-7-yl}ethyl)amino]ethylidene}bicyclo[3.1.0]hexan-3-one

• ChemBase ID: 192948
• Molecular Formular: C22H33NO
• Molecular Mass: 327.50352
• Monoisotopic Mass: 327.25621468
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(\NC(C1C2C3CC(C2)CC1CC3)C)/C)(C)C
• Canonical SMILES: CC(C1C2CCC3C1CC(C2)C3)N/C(=C/1\C(=O)C[C@@H]2[C@H]1C2(C)C)/C
• InChI: InChI=1S/C22H33NO/c1-11(19-15-6-5-14-7-13(8-15)9-16(14)19)23-12(2)20-18(24)10-17-21(20)22(17,3)4/h11,13-17,19,21,23H,5-10H2,1-4H3/b20-12+/t11?,13?,14?,15?,16?,17-,19?,21-/m1/s1
• InChIKey: FTBDZFXCBOAPHD-UNXVEDDCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2Z,5R)-6,6-dimethyl-2-{1-[(1-{tricyclo[4.3.1.0^3,^8]decan-7-yl}ethyl)amino]ethylidene}bicyclo[3.1.0]hexan-3-one
• IUPAC Traditional name: (1S,2Z,5R)-6,6-dimethyl-2-{1-[(1-{tricyclo[4.3.1.0^3,^8]decan-7-yl}ethyl)amino]ethylidene}bicyclo[3.1.0]hexan-3-one

Database IDs

• PubChem SID: 164248858
• PubChem CID: 16397962

CALCULATED PROPERTIES

• Acid pKa: 19.516752
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.358766
• LogD (pH = 7.4): 3.767793
• Log P: 3.7765524
• Molar Refractivity: 98.7247 cm^3
• Polarizability: 38.582718 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds