2-(benzyloxy)-1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)ethan-1-one

• ChemBase ID: 789139
• Molecular Formular: C16H23NO3
• Molecular Mass: 277.35872
• Monoisotopic Mass: 277.1677936
• SMILES: N1(CC(C(C1)(O)C)(C)C)C(=O)COCc1ccccc1
• Canonical SMILES: O=C(N1CC(C(C1)(C)C)(C)O)COCc1ccccc1
• InChI: InChI=1S/C16H23NO3/c1-15(2)11-17(12-16(15,3)19)14(18)10-20-9-13-7-5-4-6-8-13/h4-8,19H,9-12H2,1-3H3
• InChIKey: BFIHEWPUUCROSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(benzyloxy)-1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)ethanone
• Synonyms: 1-[(benzyloxy)acetyl]-3,4,4-trimethylpyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.157938
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.477767
• LogD (pH = 7.4): 1.477767
• Log P: 1.477767
• Molar Refractivity: 77.5817 cm^3
• Polarizability: 30.530563 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.22
• LOG S: -3.12
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4