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

• ChemBase ID: 194296
• Molecular Formular: C16H28N2O
• Molecular Mass: 264.40632
• Monoisotopic Mass: 264.22016353
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(\NCCN(CC)CC)/C)(C)C
• Canonical SMILES: CCN(CCN/C(=C/1\C(=O)C[C@@H]2[C@H]1C2(C)C)/C)CC
• InChI: InChI=1S/C16H28N2O/c1-6-18(7-2)9-8-17-11(3)14-13(19)10-12-15(14)16(12,4)5/h12,15,17H,6-10H2,1-5H3/b14-11+/t12-,15-/m1/s1
• InChIKey: HMZRNYBGQGZTGX-PVSIZGGZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250206
• PubChem CID: 16398286

CALCULATED PROPERTIES

• Acid pKa: 19.563717
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1611143
• LogD (pH = 7.4): 0.5801037
• Log P: 1.75733
• Molar Refractivity: 81.4872 cm^3
• Polarizability: 31.242338 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds