(2S,4S)-4-[2-(2,4-dichlorophenoxy)acetamido]pyrrolidine-2-carboxylic acid

• ChemBase ID: 562558
• Molecular Formular: C13H14Cl2N2O4
• Molecular Mass: 333.16726
• Monoisotopic Mass: 332.0330623
• SMILES: N1[C@H](C(=O)O)C[C@H](NC(=O)COc2c(cc(cc2)Cl)Cl)C1
• Canonical SMILES: O=C(N[C@@H]1CN[C@@H](C1)C(=O)O)COc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C13H14Cl2N2O4/c14-7-1-2-11(9(15)3-7)21-6-12(18)17-8-4-10(13(19)20)16-5-8/h1-3,8,10,16H,4-6H2,(H,17,18)(H,19,20)/t8-,10-/m0/s1
• InChIKey: HWCOQXRQPQURDR-WPRPVWTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-[2-(2,4-dichlorophenoxy)acetamido]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-4-[2-(2,4-dichlorophenoxy)acetamido]pyrrolidine-2-carboxylic acid
• Synonyms: (4S)-4-{[(2,4-dichlorophenoxy)acetyl]amino}-L-proline

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.0710902
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.2793765
• LogD (pH = 7.4): -1.279886
• Log P: -1.2793818
• Molar Refractivity: 76.0552 cm^3
• Polarizability: 30.359457 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.44
• LOG S: -4.93
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 5