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

• ChemBase ID: 194042
• Molecular Formular: C20H21NO
• Molecular Mass: 291.38684
• Monoisotopic Mass: 291.1623143
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(\Nc1c2c(ccc1)cccc2)/C)(C)C
• Canonical SMILES: C/C(=C\1/C(=O)C[C@@H]2[C@H]1C2(C)C)/Nc1cccc2c1cccc2
• InChI: InChI=1S/C20H21NO/c1-12(18-17(22)11-15-19(18)20(15,2)3)21-16-10-6-8-13-7-4-5-9-14(13)16/h4-10,15,19,21H,11H2,1-3H3/b18-12+/t15-,19-/m1/s1
• InChIKey: XFVXJCUKDGDYGB-OWTRVTINSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249952
• PubChem CID: 7069568

CALCULATED PROPERTIES

• Acid pKa: 16.347479
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6534414
• LogD (pH = 7.4): 3.6534486
• Log P: 3.6534486
• Molar Refractivity: 91.9795 cm^3
• Polarizability: 35.84624 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds