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

• ChemBase ID: 714765
• Molecular Formular: C20H23FN2O2
• Molecular Mass: 342.4072232
• Monoisotopic Mass: 342.17435621
• SMILES: [C@@H]1([C@H](c2cc(F)ccc2)CN(C1)Cc1ccc(cc1)CCN)C(=O)O
• Canonical SMILES: NCCc1ccc(cc1)CN1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)F
• InChI: InChI=1S/C20H23FN2O2/c21-17-3-1-2-16(10-17)18-12-23(13-19(18)20(24)25)11-15-6-4-14(5-7-15)8-9-22/h1-7,10,18-19H,8-9,11-13,22H2,(H,24,25)/t18-,19+/m0/s1
• InChIKey: ACMZTMNKRMECBO-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3384738
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.859759
• LogD (pH = 7.4): -1.481605
• Log P: 0.06095069
• Molar Refractivity: 96.239 cm^3
• Polarizability: 37.056767 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.35
• LOG S: -5.77
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 6