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

• ChemBase ID: 705183
• Molecular Formular: C20H20FNO4
• Molecular Mass: 357.3755032
• Monoisotopic Mass: 357.13763635
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1ccc(cc1)O)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Oc1ccc(cc1)CCC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)F
• InChI: InChI=1S/C20H20FNO4/c21-15-3-1-2-14(10-15)17-11-22(12-18(17)20(25)26)19(24)9-6-13-4-7-16(23)8-5-13/h1-5,7-8,10,17-18,23H,6,9,11-12H2,(H,25,26)/t17-,18+/m0/s1
• InChIKey: RKIHPZFLQPINFB-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.201933
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5014368
• LogD (pH = 7.4): -0.21717982
• Log P: 2.818335
• Molar Refractivity: 93.973 cm^3
• Polarizability: 35.95078 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.76
• LOG S: -3.58
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 5