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

• ChemBase ID: 481123
• Molecular Formular: C20H21FN2O3
• Molecular Mass: 356.3907432
• Monoisotopic Mass: 356.15362076
• SMILES: N1(C(=O)c2c(N(C)C)cccc2)C[C@H]([C@@H](C1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1ccccc1N(C)C
• InChI: InChI=1S/C20H21FN2O3/c1-22(2)18-6-4-3-5-15(18)19(24)23-11-16(17(12-23)20(25)26)13-7-9-14(21)10-8-13/h3-10,16-17H,11-12H2,1-2H3,(H,25,26)/t16-,17+/m0/s1
• InChIKey: PUJQHMIJIYFCHZ-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3188615
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5844718
• LogD (pH = 7.4): -0.15415569
• Log P: 2.6828287
• Molar Refractivity: 97.7683 cm^3
• Polarizability: 36.258278 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.9
• LOG S: -3.42
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4