N-benzyl-N-{1-[(1S,2Z,5R)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}propanamide

• ChemBase ID: 185888
• Molecular Formular: C20H25NO2
• Molecular Mass: 311.418
• Monoisotopic Mass: 311.18852905
• SMILES: C\1(=C(\N(C(=O)CC)Cc2ccccc2)/C)/[C@@H]2C([C@@H]2CC1=O)(C)C
• Canonical SMILES: CCC(=O)N(/C(=C/1\C(=O)C[C@@H]2[C@H]1C2(C)C)/C)Cc1ccccc1
• InChI: InChI=1S/C20H25NO2/c1-5-17(23)21(12-14-9-7-6-8-10-14)13(2)18-16(22)11-15-19(18)20(15,3)4/h6-10,15,19H,5,11-12H2,1-4H3/b18-13+/t15-,19-/m1/s1
• InChIKey: ZNIMXIUIJGKTQQ-SQOFOTQQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-{1-[(1S,2Z,5R)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}propanamide
• IUPAC Traditional name: N-benzyl-N-{1-[(1S,2Z,5R)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}propanamide

Database IDs

• PubChem SID: 164241798
• PubChem CID: 7077257

CALCULATED PROPERTIES

• Acid pKa: 19.730015
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0600207
• LogD (pH = 7.4): 3.0600207
• Log P: 3.0600207
• Molar Refractivity: 92.7763 cm^3
• Polarizability: 35.694717 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds