(3S,4R)-4-(3-fluorophenyl)-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 489492
• Molecular Formular: C20H19F2NO2
• Molecular Mass: 343.3671664
• Monoisotopic Mass: 343.13838529
• SMILES: [C@@H]1([C@H](c2cc(F)ccc2)CN(C1)C/C=C/c1ccc(F)cc1)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)/C=C/CN1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)F
• InChI: InChI=1S/C20H19F2NO2/c21-16-8-6-14(7-9-16)3-2-10-23-12-18(19(13-23)20(24)25)15-4-1-5-17(22)11-15/h1-9,11,18-19H,10,12-13H2,(H,24,25)/b3-2+/t18-,19+/m0/s1
• InChIKey: HWTDPJQKHRELRH-WTJLDUFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(3-fluorophenyl)-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(3-fluorophenyl)-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(3-fluorophenyl)-1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.315252
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.364614
• LogD (pH = 7.4): 1.3451734
• Log P: 1.3656005
• Molar Refractivity: 93.5456 cm^3
• Polarizability: 35.12022 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.64
• LOG S: -6.88
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5