(3S,4R)-4-(2,3-dimethoxyphenyl)-1-methanesulfonylpyrrolidine-3-carboxylic acid

• ChemBase ID: 577449
• Molecular Formular: C14H19NO6S
• Molecular Mass: 329.36876
• Monoisotopic Mass: 329.09330833
• SMILES: S(=O)(=O)(N1C[C@H]([C@H](c2c(c(OC)ccc2)OC)C1)C(=O)O)C
• Canonical SMILES: COc1c(OC)cccc1[C@@H]1CN(C[C@H]1C(=O)O)S(=O)(=O)C
• InChI: InChI=1S/C14H19NO6S/c1-20-12-6-4-5-9(13(12)21-2)10-7-15(22(3,18)19)8-11(10)14(16)17/h4-6,10-11H,7-8H2,1-3H3,(H,16,17)/t10-,11+/m0/s1
• InChIKey: SXGRXFQPFJJRQZ-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-methanesulfonylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(2,3-dimethoxyphenyl)-1-methanesulfonylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(2,3-dimethoxyphenyl)-1-(methylsulfonyl)-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6707413
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.947084
• LogD (pH = 7.4): -3.437039
• Log P: -0.12001368
• Molar Refractivity: 78.9802 cm^3
• Polarizability: 31.639038 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.06
• LOG S: -2.11
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 4