(3S,4R)-4-(3-fluorophenyl)-1-{[4-(2-hydroxyethoxy)phenyl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase ID: 346429
• Molecular Formular: C20H22FNO4
• Molecular Mass: 359.3913832
• Monoisotopic Mass: 359.15328641
• SMILES: [C@@H]1([C@H](c2cc(F)ccc2)CN(C1)Cc1ccc(cc1)OCCO)C(=O)O
• Canonical SMILES: OCCOc1ccc(cc1)CN1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)F
• InChI: InChI=1S/C20H22FNO4/c21-16-3-1-2-15(10-16)18-12-22(13-19(18)20(24)25)11-14-4-6-17(7-5-14)26-9-8-23/h1-7,10,18-19,23H,8-9,11-13H2,(H,24,25)/t18-,19+/m0/s1
• InChIKey: XPLDTEQNIQSPMN-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(3-fluorophenyl)-1-{[4-(2-hydroxyethoxy)phenyl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(3-fluorophenyl)-1-{[4-(2-hydroxyethoxy)phenyl]methyl}pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(3-fluorophenyl)-1-[4-(2-hydroxyethoxy)benzyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2385397
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.23889042
• LogD (pH = 7.4): -0.2434936
• Log P: -0.23772712
• Molar Refractivity: 95.7661 cm^3
• Polarizability: 36.937283 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.05
• LOG S: -5.64
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 7