1-(3,3-dimethyl-4-phenylpyrrolidin-1-yl)-3-methanesulfonylpropan-1-one

• ChemBase ID: 438085
• Molecular Formular: C16H23NO3S
• Molecular Mass: 309.42372
• Monoisotopic Mass: 309.1398646
• SMILES: N1(C(=O)CCS(=O)(=O)C)CC(C(C1)(C)C)c1ccccc1
• Canonical SMILES: O=C(N1CC(C(C1)(C)C)c1ccccc1)CCS(=O)(=O)C
• InChI: InChI=1S/C16H23NO3S/c1-16(2)12-17(15(18)9-10-21(3,19)20)11-14(16)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3
• InChIKey: CNDXUPLFOYUPMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,3-dimethyl-4-phenylpyrrolidin-1-yl)-3-methanesulfonylpropan-1-one
• IUPAC Traditional name: 1-(3,3-dimethyl-4-phenylpyrrolidin-1-yl)-3-methanesulfonylpropan-1-one
• Synonyms: 3,3-dimethyl-1-[3-(methylsulfonyl)propanoyl]-4-phenylpyrrolidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8541708
• LogD (pH = 7.4): 0.854171
• Log P: 0.854171
• Molar Refractivity: 83.8269 cm^3
• Polarizability: 33.39949 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.93
• LOG S: -3.1
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 4