(1S,2Z,5R)-2-(1-{[2-(dimethylamino)ethyl]amino}ethylidene)-6,6-dimethylbicyclo[3.1.0]hexan-3-one

• ChemBase ID: 208802
• Molecular Formular: C14H24N2O
• Molecular Mass: 236.35316
• Monoisotopic Mass: 236.1888634
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(\NCCN(C)C)/C)(C)C
• Canonical SMILES: CN(CCN/C(=C/1\C(=O)C[C@@H]2[C@H]1C2(C)C)/C)C
• InChI: InChI=1S/C14H24N2O/c1-9(15-6-7-16(4)5)12-11(17)8-10-13(12)14(10,2)3/h10,13,15H,6-8H2,1-5H3/b12-9+/t10-,13-/m1/s1
• InChIKey: RWJBVMHMHPSGOK-FKRDJJHYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264712
• PubChem CID: 16402436

CALCULATED PROPERTIES

• Acid pKa: 19.563667
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4287214
• LogD (pH = 7.4): 0.33603317
• Log P: 1.043714
• Molar Refractivity: 71.99 cm^3
• Polarizability: 27.55402 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds