(2S,4S)-4-amino-1-[4-(4-fluorophenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 854948
• Molecular Formular: C15H17FN2O4
• Molecular Mass: 308.3048832
• Monoisotopic Mass: 308.11723525
• SMILES: N1([C@H](C(=O)O)C[C@@H](C1)N)C(=O)CCC(=O)c1ccc(cc1)F
• Canonical SMILES: N[C@H]1C[C@H](N(C1)C(=O)CCC(=O)c1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C15H17FN2O4/c16-10-3-1-9(2-4-10)13(19)5-6-14(20)18-8-11(17)7-12(18)15(21)22/h1-4,11-12H,5-8,17H2,(H,21,22)/t11-,12-/m0/s1
• InChIKey: VSJZJYRFFLGGRW-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-[4-(4-fluorophenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-4-amino-1-[4-(4-fluorophenyl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
• Synonyms: (4S)-4-amino-1-[4-(4-fluorophenyl)-4-oxobutanoyl]-L-proline

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0997221
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2840066
• LogD (pH = 7.4): -2.289285
• Log P: -2.2832146
• Molar Refractivity: 75.5324 cm^3
• Polarizability: 29.26035 Å^3
• Polar Surface Area: 100.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.05
• LOG S: -2.8
• Polar Surface Area: 100.7 Å^2
• Rotatable Bonds: 5