methyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[(pyridin-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylate

• ChemBase ID: 561144
• Molecular Formular: C20H22FN3O3
• Molecular Mass: 371.4053832
• Monoisotopic Mass: 371.1645198
• SMILES: N1([C@H]([C@H](C[C@H]1C(=O)OC)C(=O)NCc1cnccc1)c1c(F)cccc1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)C(=O)NCc1cccnc1
• InChI: InChI=1S/C20H22FN3O3/c1-24-17(20(26)27-2)10-15(18(24)14-7-3-4-8-16(14)21)19(25)23-12-13-6-5-9-22-11-13/h3-9,11,15,17-18H,10,12H2,1-2H3,(H,23,25)/t15-,17-,18-/m0/s1
• InChIKey: HKQJRKKZLPXRIA-SZMVWBNQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[(pyridin-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[(pyridin-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylate
• Synonyms: methyl (2S*,4S*,5R*)-5-(2-fluorophenyl)-1-methyl-4-{[(3-pyridinylmethyl)amino]carbonyl}-2-pyrrolidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.553413
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7876844
• LogD (pH = 7.4): 1.6317165
• Log P: 1.6609288
• Molar Refractivity: 97.8878 cm^3
• Polarizability: 38.048954 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.8
• LOG S: -2.53
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5