N-[(1R,5S)-2-acetyl-6,6-dimethylbicyclo[3.1.0]hex-2-en-3-yl]-2-phenylbutanamide

• ChemBase ID: 189620
• Molecular Formular: C20H25NO2
• Molecular Mass: 311.418
• Monoisotopic Mass: 311.18852905
• SMILES: [C@H]12C([C@H]1CC(=C2C(=O)C)NC(=O)C(c1ccccc1)CC)(C)C
• Canonical SMILES: CCC(c1ccccc1)C(=O)NC1=C(C(=O)C)[C@@H]2[C@H](C1)C2(C)C
• InChI: InChI=1S/C20H25NO2/c1-5-14(13-9-7-6-8-10-13)19(23)21-16-11-15-18(20(15,3)4)17(16)12(2)22/h6-10,14-15,18H,5,11H2,1-4H3,(H,21,23)/t14?,15-,18-/m0/s1
• InChIKey: FSBXWRMPYJSCKB-UFFKYAFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,5S)-2-acetyl-6,6-dimethylbicyclo[3.1.0]hex-2-en-3-yl]-2-phenylbutanamide
• IUPAC Traditional name: N-[(1R,5S)-2-acetyl-6,6-dimethylbicyclo[3.1.0]hex-2-en-3-yl]-2-phenylbutanamide

Database IDs

• PubChem SID: 164245530
• PubChem CID: 16397341

CALCULATED PROPERTIES

• Acid pKa: 13.663407
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.055217
• LogD (pH = 7.4): 3.0552168
• Log P: 3.055217
• Molar Refractivity: 92.4346 cm^3
• Polarizability: 35.695274 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds