(2S,4S)-1-benzyl-N-ethyl-4-{[(4-fluorophenyl)methyl]amino}pyrrolidine-2-carboxamide

• ChemBase ID: 649210
• Molecular Formular: C21H26FN3O
• Molecular Mass: 355.4490432
• Monoisotopic Mass: 355.20599069
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1ccc(F)cc1)Cc1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1)NCc1ccc(cc1)F
• InChI: InChI=1S/C21H26FN3O/c1-2-23-21(26)20-12-19(24-13-16-8-10-18(22)11-9-16)15-25(20)14-17-6-4-3-5-7-17/h3-11,19-20,24H,2,12-15H2,1H3,(H,23,26)/t19-,20-/m0/s1
• InChIKey: MDGFQTJZCJROHL-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-benzyl-N-ethyl-4-{[(4-fluorophenyl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-benzyl-N-ethyl-4-{[(4-fluorophenyl)methyl]amino}pyrrolidine-2-carboxamide
• Synonyms: (4S)-1-benzyl-N-ethyl-4-[(4-fluorobenzyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.284097
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.37226957
• LogD (pH = 7.4): 1.1502492
• Log P: 2.829097
• Molar Refractivity: 102.0181 cm^3
• Polarizability: 39.67359 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.41
• LOG S: -2.73
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6