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

• ChemBase ID: 686152
• Molecular Formular: C16H21ClN2O4
• Molecular Mass: 340.80194
• Monoisotopic Mass: 340.11898484
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)C(=O)NCCO)(C(=O)O)C)C
• Canonical SMILES: OCCNC(=O)[C@H]1C[C@@](N([C@H]1c1ccc(cc1)Cl)C)(C)C(=O)O
• InChI: InChI=1S/C16H21ClN2O4/c1-16(15(22)23)9-12(14(21)18-7-8-20)13(19(16)2)10-3-5-11(17)6-4-10/h3-6,12-13,20H,7-9H2,1-2H3,(H,18,21)(H,22,23)/t12-,13-,16-/m0/s1
• InChIKey: WXOCNMRCFZVDFD-XEZPLFJOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4646327
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.5170693
• LogD (pH = 7.4): -1.5228564
• Log P: -1.51709
• Molar Refractivity: 86.257 cm^3
• Polarizability: 33.816494 Å^3
• Polar Surface Area: 89.87 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: 0.78
• LOG S: -4.42
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 5