1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-3-methanesulfonylpropan-1-one

• ChemBase ID: 546921
• Molecular Formular: C11H21NO4S
• Molecular Mass: 263.35374
• Monoisotopic Mass: 263.11912916
• SMILES: N1(C(=O)CCS(=O)(=O)C)CC(C(C1)(O)C)(C)C
• Canonical SMILES: O=C(N1CC(C(C1)(C)C)(C)O)CCS(=O)(=O)C
• InChI: InChI=1S/C11H21NO4S/c1-10(2)7-12(8-11(10,3)14)9(13)5-6-17(4,15)16/h14H,5-8H2,1-4H3
• InChIKey: UJGLDSWUTKTLIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-3-methanesulfonylpropan-1-one
• IUPAC Traditional name: 1-(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-3-methanesulfonylpropan-1-one
• Synonyms: 3,4,4-trimethyl-1-[3-(methylsulfonyl)propanoyl]pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.158061
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2830256
• LogD (pH = 7.4): -1.2830254
• Log P: -1.2830253
• Molar Refractivity: 65.106 cm^3
• Polarizability: 26.341871 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.7
• LOG S: -0.52
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3