(1S,2Z,5R)-6,6-dimethyl-2-{1-[(2-methylpropyl)amino]ethylidene}bicyclo[3.1.0]hexan-3-one

• ChemBase ID: 193220
• Molecular Formular: C14H23NO
• Molecular Mass: 221.33852
• Monoisotopic Mass: 221.17796436
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(\NCC(C)C)/C)(C)C
• Canonical SMILES: CC(CN/C(=C/1\C(=O)C[C@@H]2[C@H]1C2(C)C)/C)C
• InChI: InChI=1S/C14H23NO/c1-8(2)7-15-9(3)12-11(16)6-10-13(12)14(10,4)5/h8,10,13,15H,6-7H2,1-5H3/b12-9+/t10-,13-/m1/s1
• InChIKey: QFFGXFNSDYQHQI-FKRDJJHYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2Z,5R)-6,6-dimethyl-2-{1-[(2-methylpropyl)amino]ethylidene}bicyclo[3.1.0]hexan-3-one
• IUPAC Traditional name: (1S,2Z,5R)-6,6-dimethyl-2-{1-[(2-methylpropyl)amino]ethylidene}bicyclo[3.1.0]hexan-3-one

Database IDs

• PubChem SID: 164249130
• PubChem CID: 16398035

CALCULATED PROPERTIES

• Acid pKa: 19.529913
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9744723
• LogD (pH = 7.4): 2.264088
• Log P: 2.2693727
• Molar Refractivity: 67.7151 cm^3
• Polarizability: 26.029081 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