(2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-[(pyridin-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 689784
• Molecular Formular: C20H22ClN3O3
• Molecular Mass: 387.85998
• Monoisotopic Mass: 387.13496926
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)C(=O)NCc1cnccc1)(C(=O)O)C)C
• Canonical SMILES: O=C([C@H]1C[C@@](N([C@H]1c1ccc(cc1)Cl)C)(C)C(=O)O)NCc1cccnc1
• InChI: InChI=1S/C20H22ClN3O3/c1-20(19(26)27)10-16(18(25)23-12-13-4-3-9-22-11-13)17(24(20)2)14-5-7-15(21)8-6-14/h3-9,11,16-17H,10,12H2,1-2H3,(H,23,25)(H,26,27)/t16-,17-,20-/m0/s1
• InChIKey: YXBKRLDVTMVHMF-ZWOKBUDYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-[(pyridin-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-[(pyridin-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
• Synonyms: (2S*,4S*,5R*)-5-(4-chlorophenyl)-1,2-dimethyl-4-{[(pyridin-3-ylmethyl)amino]carbonyl}pyrrolidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3096039
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.39254034
• LogD (pH = 7.4): -0.32701623
• Log P: -0.32487786
• Molar Refractivity: 102.4204 cm^3
• Polarizability: 39.996067 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: 1.65
• LOG S: -4.21
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 5