(3R,4R)-1-(3,4-dimethoxybenzenesulfonyl)-3,4-dimethylpyrrolidin-3-ol

• ChemBase ID: 777170
• Molecular Formular: C14H21NO5S
• Molecular Mass: 315.38524
• Monoisotopic Mass: 315.11404378
• SMILES: S(=O)(=O)(N1C[C@@]([C@@H](C1)C)(O)C)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)S(=O)(=O)N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C14H21NO5S/c1-10-8-15(9-14(10,2)16)21(17,18)11-5-6-12(19-3)13(7-11)20-4/h5-7,10,16H,8-9H2,1-4H3/t10-,14+/m1/s1
• InChIKey: ZHWIKBLZXHPIOI-YGRLFVJLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-(3,4-dimethoxybenzenesulfonyl)-3,4-dimethylpyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-(3,4-dimethoxybenzenesulfonyl)-3,4-dimethylpyrrolidin-3-ol
• Synonyms: (3R*,4R*)-1-[(3,4-dimethoxyphenyl)sulfonyl]-3,4-dimethyl-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.335989
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.72928625
• LogD (pH = 7.4): 0.7292862
• Log P: 0.72928625
• Molar Refractivity: 78.8492 cm^3
• Polarizability: 31.644318 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.16
• LOG S: -3.35
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 3