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

• ChemBase ID: 824231
• Molecular Formular: C17H21ClN2O5
• Molecular Mass: 368.81204
• Monoisotopic Mass: 368.11389946
• SMILES: N1([C@H]([C@@H](C(=O)N(CC(=O)O)C)C[C@]1(C(=O)O)C)c1c(Cl)cccc1)C
• Canonical SMILES: OC(=O)CN(C(=O)[C@H]1C[C@@](N([C@H]1c1ccccc1Cl)C)(C)C(=O)O)C
• InChI: InChI=1S/C17H21ClN2O5/c1-17(16(24)25)8-11(15(23)19(2)9-13(21)22)14(20(17)3)10-6-4-5-7-12(10)18/h4-7,11,14H,8-9H2,1-3H3,(H,21,22)(H,24,25)/t11-,14-,17-/m0/s1
• InChIKey: FIQKLWFZWJFEFF-YLVFBTJISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3815469
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.7641912
• LogD (pH = 7.4): -4.3611474
• Log P: -1.1885241
• Molar Refractivity: 90.946 cm^3
• Polarizability: 35.606743 Å^3
• Polar Surface Area: 98.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.42
• LOG S: -5.17
• Polar Surface Area: 98.15 Å^2
• Rotatable Bonds: 5