(1S,2Z,5R)-2-[1-(cyclohexylamino)ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one

• ChemBase ID: 193165
• Molecular Formular: C16H25NO
• Molecular Mass: 247.3758
• Monoisotopic Mass: 247.19361443
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(/NC1CCCCC1)\C)(C)C
• Canonical SMILES: C/C(=C/1\C(=O)C[C@@H]2[C@H]1C2(C)C)/NC1CCCCC1
• InChI: InChI=1S/C16H25NO/c1-10(17-11-7-5-4-6-8-11)14-13(18)9-12-15(14)16(12,2)3/h11-12,15,17H,4-9H2,1-3H3/b14-10-/t12-,15-/m1/s1
• InChIKey: SQBCITVJQZPSFB-QPMGALROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2Z,5R)-2-[1-(cyclohexylamino)ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one
• IUPAC Traditional name: (1S,2Z,5R)-2-[1-(cyclohexylamino)ethylidene]-6,6-dimethylbicyclo[3.1.0]hexan-3-one

Database IDs

• PubChem SID: 164249075
• PubChem CID: 71753143

CALCULATED PROPERTIES

• Acid pKa: 19.52549
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5058305
• LogD (pH = 7.4): 2.8184597
• Log P: 2.82434
• Molar Refractivity: 74.9851 cm^3
• Polarizability: 28.984049 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds