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

• ChemBase ID: 387610
• Molecular Formular: C19H18FNO4
• Molecular Mass: 343.3489232
• Monoisotopic Mass: 343.12198628
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)Cc1ccc(cc1)O)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Oc1ccc(cc1)CC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)F
• InChI: InChI=1S/C19H18FNO4/c20-14-3-1-2-13(9-14)16-10-21(11-17(16)19(24)25)18(23)8-12-4-6-15(22)7-5-12/h1-7,9,16-17,22H,8,10-11H2,(H,24,25)/t16-,17+/m0/s1
• InChIKey: YRANEOBTBUXWQB-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1646748
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0215518
• LogD (pH = 7.4): -0.68684787
• Log P: 2.3737664
• Molar Refractivity: 89.372 cm^3
• Polarizability: 34.11818 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.25
• LOG S: -3.04
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 4