(3S,4R)-1-[2-(difluoromethoxy)benzoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 669319
• Molecular Formular: C19H16F3NO4
• Molecular Mass: 379.3298496
• Monoisotopic Mass: 379.10314266
• SMILES: N1(C(=O)c2c(OC(F)F)cccc2)C[C@H]([C@@H](C1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: FC(Oc1ccccc1C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc(cc1)F)F
• InChI: InChI=1S/C19H16F3NO4/c20-12-7-5-11(6-8-12)14-9-23(10-15(14)18(25)26)17(24)13-3-1-2-4-16(13)27-19(21)22/h1-8,14-15,19H,9-10H2,(H,25,26)/t14-,15+/m0/s1
• InChIKey: YQSNZRASNNCJHQ-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[2-(difluoromethoxy)benzoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-[2-(difluoromethoxy)benzoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[2-(difluoromethoxy)benzoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0818563
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0351827
• LogD (pH = 7.4): 0.35599676
• Log P: 3.4662533
• Molar Refractivity: 89.8118 cm^3
• Polarizability: 33.598648 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.43
• LOG S: -4.04
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5