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

• ChemBase ID: 193096
• Molecular Formular: C23H25NO
• Molecular Mass: 331.4507
• Monoisotopic Mass: 331.19361443
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(\NC(c1ccccc1)c1ccccc1)/C)(C)C
• Canonical SMILES: C/C(=C\1/C(=O)C[C@@H]2[C@H]1C2(C)C)/NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H25NO/c1-15(20-19(25)14-18-21(20)23(18,2)3)24-22(16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18,21-22,24H,14H2,1-3H3/b20-15+/t18-,21-/m1/s1
• InChIKey: HNYWDGXJXONHOD-JRJNRIIQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249006
• PubChem CID: 16397997

CALCULATED PROPERTIES

• Acid pKa: 19.598352
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.521206
• LogD (pH = 7.4): 4.5336223
• Log P: 4.533783
• Molar Refractivity: 102.8663 cm^3
• Polarizability: 39.73733 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds