(2S,4S,5R)-5-(4-chlorophenyl)-4-(cyclobutylcarbamoyl)-1,2-dimethylpyrrolidine-2-carboxylic acid

• ChemBase ID: 337776
• Molecular Formular: C18H23ClN2O3
• Molecular Mass: 350.83982
• Monoisotopic Mass: 350.13972029
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)C(=O)NC1CCC1)(C(=O)O)C)C
• Canonical SMILES: O=C([C@H]1C[C@@](N([C@H]1c1ccc(cc1)Cl)C)(C)C(=O)O)NC1CCC1
• InChI: InChI=1S/C18H23ClN2O3/c1-18(17(23)24)10-14(16(22)20-13-4-3-5-13)15(21(18)2)11-6-8-12(19)9-7-11/h6-9,13-15H,3-5,10H2,1-2H3,(H,20,22)(H,23,24)/t14-,15-,18-/m0/s1
• InChIKey: FTIUTURNRSGRBB-MPGHIAIKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S,5R)-5-(4-chlorophenyl)-4-(cyclobutylcarbamoyl)-1,2-dimethylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S,5R)-5-(4-chlorophenyl)-4-(cyclobutylcarbamoyl)-1,2-dimethylpyrrolidine-2-carboxylic acid
• Synonyms: (2S*,4S*,5R*)-5-(4-chlorophenyl)-4-[(cyclobutylamino)carbonyl]-1,2-dimethylpyrrolidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5816875
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.08392905
• LogD (pH = 7.4): 0.07734935
• Log P: 0.08389316
• Molar Refractivity: 91.7769 cm^3
• Polarizability: 36.10737 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.29
• LOG S: -5.78
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4