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

• ChemBase ID: 856888
• Molecular Formular: C22H25FN2O3
• Molecular Mass: 384.4439032
• Monoisotopic Mass: 384.18492089
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cc(N2CCOCC2)ccc1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN(C[C@H]1C(=O)O)Cc1cccc(c1)N1CCOCC1
• InChI: InChI=1S/C22H25FN2O3/c23-18-6-4-17(5-7-18)20-14-24(15-21(20)22(26)27)13-16-2-1-3-19(12-16)25-8-10-28-11-9-25/h1-7,12,20-21H,8-11,13-15H2,(H,26,27)/t20-,21+/m0/s1
• InChIKey: YYMDILBNLFZWGG-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.389186
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.49682337
• LogD (pH = 7.4): 0.49817798
• Log P: 0.49897367
• Molar Refractivity: 106.5137 cm^3
• Polarizability: 40.411125 Å^3
• Polar Surface Area: 53.01 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: 2.25
• LOG S: -5.99
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5