(3R,4R)-1-(2-ethoxy-5-methylbenzenesulfonyl)-3,4-dimethylpyrrolidin-3-ol

• ChemBase ID: 857298
• Molecular Formular: C15H23NO4S
• Molecular Mass: 313.41242
• Monoisotopic Mass: 313.13477922
• SMILES: S(=O)(=O)(N1C[C@@]([C@@H](C1)C)(O)C)c1c(ccc(c1)C)OCC
• Canonical SMILES: CCOc1ccc(cc1S(=O)(=O)N1C[C@H]([C@@](C1)(C)O)C)C
• InChI: InChI=1S/C15H23NO4S/c1-5-20-13-7-6-11(2)8-14(13)21(18,19)16-9-12(3)15(4,17)10-16/h6-8,12,17H,5,9-10H2,1-4H3/t12-,15+/m1/s1
• InChIKey: IPXGZHQVKVDXDD-DOMZBBRYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-(2-ethoxy-5-methylbenzenesulfonyl)-3,4-dimethylpyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-(2-ethoxy-5-methylbenzenesulfonyl)-3,4-dimethylpyrrolidin-3-ol
• Synonyms: (3R*,4R*)-1-[(2-ethoxy-5-methylphenyl)sulfonyl]-3,4-dimethyl-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.335987
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7571869
• LogD (pH = 7.4): 1.7571868
• Log P: 1.7571869
• Molar Refractivity: 82.1758 cm^3
• Polarizability: 32.692802 Å^3
• Polar Surface Area: 66.84 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: 2.29
• LOG S: -3.44
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3