(2S)-1-[4-(4-chlorophenyl)butanoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 436353
• Molecular Formular: C15H18ClNO3
• Molecular Mass: 295.76132
• Monoisotopic Mass: 295.09752112
• SMILES: N1([C@H](C(=O)O)CCC1)C(=O)CCCc1ccc(Cl)cc1
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C15H18ClNO3/c16-12-8-6-11(7-9-12)3-1-5-14(18)17-10-2-4-13(17)15(19)20/h6-9,13H,1-5,10H2,(H,19,20)/t13-/m0/s1
• InChIKey: AMSKPAFUJZSASA-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[4-(4-chlorophenyl)butanoyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[4-(4-chlorophenyl)butanoyl]pyrrolidine-2-carboxylic acid
• Synonyms: 1-[4-(4-chlorophenyl)butanoyl]-L-proline

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8416567
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1783457
• LogD (pH = 7.4): -0.40243465
• Log P: 2.8403227
• Molar Refractivity: 76.3589 cm^3
• Polarizability: 29.798176 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.45
• LOG S: -3.45
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5