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

• ChemBase ID: 369894
• Molecular Formular: C17H21ClN2O5
• Molecular Mass: 368.81204
• Monoisotopic Mass: 368.11389946
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)C(=O)NCCC(=O)O)(C(=O)O)C)C
• Canonical SMILES: OC(=O)CCNC(=O)[C@H]1C[C@@](N([C@H]1c1ccc(cc1)Cl)C)(C)C(=O)O
• InChI: InChI=1S/C17H21ClN2O5/c1-17(16(24)25)9-12(15(23)19-8-7-13(21)22)14(20(17)2)10-3-5-11(18)6-4-10/h3-6,12,14H,7-9H2,1-2H3,(H,19,23)(H,21,22)(H,24,25)/t12-,14-,17-/m0/s1
• InChIKey: WJRJHJBVFORNOH-JDFRZJQESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.33504
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.4395275
• LogD (pH = 7.4): -4.157586
• Log P: -1.146546
• Molar Refractivity: 90.7487 cm^3
• Polarizability: 35.601948 Å^3
• Polar Surface Area: 106.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.16
• LOG S: -4.95
• Polar Surface Area: 106.94 Å^2
• Rotatable Bonds: 6