(3S,4R)-4-(3-fluorophenyl)-1-[2-(3,4,5-trifluorophenyl)acetyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 488169
• Molecular Formular: C19H15F4NO3
• Molecular Mass: 381.3209128
• Monoisotopic Mass: 381.09880623
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)Cc1cc(c(c(c1)F)F)F)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)Cc1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C19H15F4NO3/c20-12-3-1-2-11(7-12)13-8-24(9-14(13)19(26)27)17(25)6-10-4-15(21)18(23)16(22)5-10/h1-5,7,13-14H,6,8-9H2,(H,26,27)/t13-,14+/m0/s1
• InChIKey: MWPTXKQAJGKLKF-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(3-fluorophenyl)-1-[2-(3,4,5-trifluorophenyl)acetyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(3-fluorophenyl)-1-[2-(3,4,5-trifluorophenyl)acetyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(3-fluorophenyl)-1-[(3,4,5-trifluorophenyl)acetyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7843168
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3880924
• LogD (pH = 7.4): -0.16407749
• Log P: 3.1054375
• Molar Refractivity: 88.0403 cm^3
• Polarizability: 32.796337 Å^3
• Polar Surface Area: 57.61 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: 2.99
• LOG S: -4.53
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4