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

• ChemBase ID: 193322
• Molecular Formular: C16H20N2O
• Molecular Mass: 256.3428
• Monoisotopic Mass: 256.15756327
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(\NCc1ncccc1)/C)(C)C
• Canonical SMILES: C/C(=C\1/C(=O)C[C@@H]2[C@H]1C2(C)C)/NCc1ccccn1
• InChI: InChI=1S/C16H20N2O/c1-10(18-9-11-6-4-5-7-17-11)14-13(19)8-12-15(14)16(12,2)3/h4-7,12,15,18H,8-9H2,1-3H3/b14-10+/t12-,15-/m1/s1
• InChIKey: BHDWUSPFMXNWCW-RUDQYUADSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249232
• PubChem CID: 5417059

CALCULATED PROPERTIES

• Acid pKa: 19.633308
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5923213
• LogD (pH = 7.4): 1.6130706
• Log P: 1.613342
• Molar Refractivity: 75.9044 cm^3
• Polarizability: 29.19546 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds