(3S,4R)-4-(3-methoxyphenyl)-1-[(2,3,4-trifluorophenyl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 561284
• Molecular Formular: C19H18F3NO3
• Molecular Mass: 365.3463296
• Monoisotopic Mass: 365.1238781
• SMILES: [C@@H]1([C@H](c2cc(OC)ccc2)CN(C1)Cc1c(c(c(cc1)F)F)F)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)Cc1ccc(c(c1F)F)F
• InChI: InChI=1S/C19H18F3NO3/c1-26-13-4-2-3-11(7-13)14-9-23(10-15(14)19(24)25)8-12-5-6-16(20)18(22)17(12)21/h2-7,14-15H,8-10H2,1H3,(H,24,25)/t14-,15+/m0/s1
• InChIKey: MKYDGOYRIIIIPT-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(3-methoxyphenyl)-1-[(2,3,4-trifluorophenyl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(3-methoxyphenyl)-1-[(2,3,4-trifluorophenyl)methyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(3-methoxyphenyl)-1-(2,3,4-trifluorobenzyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0494812
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.75026345
• LogD (pH = 7.4): 0.6341362
• Log P: 0.7487512
• Molar Refractivity: 89.9066 cm^3
• Polarizability: 33.92811 Å^3
• Polar Surface Area: 49.77 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: 2.99
• LOG S: -6.49
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5