(2S,4S,5R)-1,2-dimethyl-5-phenyl-4-[(pyridin-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 825039
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccccc1)C(=O)NCc1ccncc1)(C(=O)O)C)C
• Canonical SMILES: O=C([C@H]1C[C@@](N([C@H]1c1ccccc1)C)(C)C(=O)O)NCc1ccncc1
• InChI: InChI=1S/C20H23N3O3/c1-20(19(25)26)12-16(17(23(20)2)15-6-4-3-5-7-15)18(24)22-13-14-8-10-21-11-9-14/h3-11,16-17H,12-13H2,1-2H3,(H,22,24)(H,25,26)/t16-,17-,20-/m0/s1
• InChIKey: DDLMSEDJBUAMCG-ZWOKBUDYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S,5R)-1,2-dimethyl-5-phenyl-4-[(pyridin-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S,5R)-1,2-dimethyl-5-phenyl-4-[(pyridin-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
• Synonyms: (2S*,4S*,5R*)-1,2-dimethyl-5-phenyl-4-{[(pyridin-4-ylmethyl)amino]carbonyl}pyrrolidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3566942
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0294716
• LogD (pH = 7.4): -0.9276399
• Log P: -0.928245
• Molar Refractivity: 97.6156 cm^3
• Polarizability: 38.11042 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.06
• LOG S: -3.45
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 5