(2S,4S,5R)-5-(4-chlorophenyl)-4-[(2-methoxyethyl)carbamoyl]-1,2-dimethylpyrrolidine-2-carboxylic acid

• ChemBase ID: 776295
• Molecular Formular: C17H23ClN2O4
• Molecular Mass: 354.82852
• Monoisotopic Mass: 354.13463491
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)C(=O)NCCOC)(C(=O)O)C)C
• Canonical SMILES: COCCNC(=O)[C@H]1C[C@@](N([C@H]1c1ccc(cc1)Cl)C)(C)C(=O)O
• InChI: InChI=1S/C17H23ClN2O4/c1-17(16(22)23)10-13(15(21)19-8-9-24-3)14(20(17)2)11-4-6-12(18)7-5-11/h4-7,13-14H,8-10H2,1-3H3,(H,19,21)(H,22,23)/t13-,14-,17-/m0/s1
• InChIKey: CVJLWRTYLBBZOT-ZQIUZPCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S,5R)-5-(4-chlorophenyl)-4-[(2-methoxyethyl)carbamoyl]-1,2-dimethylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S,5R)-5-(4-chlorophenyl)-4-[(2-methoxyethyl)carbamoyl]-1,2-dimethylpyrrolidine-2-carboxylic acid
• Synonyms: (2S*,4S*,5R*)-5-(4-chlorophenyl)-4-{[(2-methoxyethyl)amino]carbonyl}-1,2-dimethylpyrrolidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3905445
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8741976
• LogD (pH = 7.4): -0.8799892
• Log P: -0.8742071
• Molar Refractivity: 91.0082 cm^3
• Polarizability: 35.716274 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.51
• LOG S: -5.15
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6