methyl (2S,4R)-4-({[(2-fluorophenyl)methyl]carbamoyl}amino)-1-methylpyrrolidine-2-carboxylate

• ChemBase ID: 862124
• Molecular Formular: C15H20FN3O3
• Molecular Mass: 309.3360032
• Monoisotopic Mass: 309.14886974
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)NCc2c(F)cccc2)C1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)NCc1ccccc1F
• InChI: InChI=1S/C15H20FN3O3/c1-19-9-11(7-13(19)14(20)22-2)18-15(21)17-8-10-5-3-4-6-12(10)16/h3-6,11,13H,7-9H2,1-2H3,(H2,17,18,21)/t11-,13+/m1/s1
• InChIKey: KHQPFIRYRPXCDR-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-4-({[(2-fluorophenyl)methyl]carbamoyl}amino)-1-methylpyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-4-({[(2-fluorophenyl)methyl]carbamoyl}amino)-1-methylpyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4R)-4-({[(2-fluorobenzyl)amino]carbonyl}amino)-1-methylpyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.076465
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.1750766
• LogD (pH = 7.4): 0.7383839
• Log P: 0.7533734
• Molar Refractivity: 78.9497 cm^3
• Polarizability: 30.541348 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.77
• LOG S: -2.97
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5