(3S,4R)-1-(2,6-difluoro-4-methoxybenzoyl)-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase ID: 330652
• Molecular Formular: C19H17F2NO4
• Molecular Mass: 361.3393864
• Monoisotopic Mass: 361.11256447
• SMILES: N1(C(=O)c2c(cc(cc2F)OC)F)C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: COc1cc(F)c(c(c1)F)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C19H17F2NO4/c1-26-12-7-15(20)17(16(21)8-12)18(23)22-9-13(14(10-22)19(24)25)11-5-3-2-4-6-11/h2-8,13-14H,9-10H2,1H3,(H,24,25)/t13-,14+/m0/s1
• InChIKey: KTABJGOPRVVHFE-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(2,6-difluoro-4-methoxybenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(2,6-difluoro-4-methoxybenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-(2,6-difluoro-4-methoxybenzoyl)-4-phenylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7935061
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.97372884
• LogD (pH = 7.4): -0.5831559
• Log P: 2.682197
• Molar Refractivity: 90.0193 cm^3
• Polarizability: 33.739563 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.85
• LOG S: -3.42
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4