1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-methanesulfonylpropan-1-one

• ChemBase ID: 338172
• Molecular Formular: C10H19NO4S
• Molecular Mass: 249.32716
• Monoisotopic Mass: 249.10347909
• SMILES: N1(C(=O)CCS(=O)(=O)C)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: O=C(N1C[C@H]([C@@](C1)(C)O)C)CCS(=O)(=O)C
• InChI: InChI=1S/C10H19NO4S/c1-8-6-11(7-10(8,2)13)9(12)4-5-16(3,14)15/h8,13H,4-7H2,1-3H3/t8-,10+/m1/s1
• InChIKey: YFUDIEYRVNSOFN-SCZZXKLOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-methanesulfonylpropan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-3-methanesulfonylpropan-1-one
• Synonyms: (3R*,4R*)-3,4-dimethyl-1-[3-(methylsulfonyl)propanoyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.369441
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.775377
• LogD (pH = 7.4): -1.7753769
• Log P: -1.7753769
• Molar Refractivity: 60.7631 cm^3
• Polarizability: 24.51585 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: -1.24
• LOG S: 0.04
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3