(2S,4S)-N-[(2-fluorophenyl)methyl]-4-(2-methoxyacetamido)-1-methylpyrrolidine-2-carboxamide

• ChemBase ID: 861850
• Molecular Formular: C16H22FN3O3
• Molecular Mass: 323.3625832
• Monoisotopic Mass: 323.1645198
• SMILES: N1([C@H](C(=O)NCc2c(F)cccc2)C[C@@H](C1)NC(=O)COC)C
• Canonical SMILES: COCC(=O)N[C@@H]1CN([C@@H](C1)C(=O)NCc1ccccc1F)C
• InChI: InChI=1S/C16H22FN3O3/c1-20-9-12(19-15(21)10-23-2)7-14(20)16(22)18-8-11-5-3-4-6-13(11)17/h3-6,12,14H,7-10H2,1-2H3,(H,18,22)(H,19,21)/t12-,14-/m0/s1
• InChIKey: KDNMNTAZLIUTCX-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-[(2-fluorophenyl)methyl]-4-(2-methoxyacetamido)-1-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-[(2-fluorophenyl)methyl]-4-(2-methoxyacetamido)-1-methylpyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-N-(2-fluorobenzyl)-4-[(methoxyacetyl)amino]-1-methylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.552507
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.063641
• LogD (pH = 7.4): -0.08952896
• Log P: -0.040039316
• Molar Refractivity: 83.7795 cm^3
• Polarizability: 32.370113 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.51
• LOG S: -2.43
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6