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

• ChemBase ID: 558396
• Molecular Formular: C17H26FN3O
• Molecular Mass: 307.4062432
• Monoisotopic Mass: 307.20599069
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1ccc(F)cc1)C(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(C)C)NCc1ccc(cc1)F
• InChI: InChI=1S/C17H26FN3O/c1-4-19-17(22)16-9-15(11-21(16)12(2)3)20-10-13-5-7-14(18)8-6-13/h5-8,12,15-16,20H,4,9-11H2,1-3H3,(H,19,22)/t15-,16-/m0/s1
• InChIKey: AQBPWAITTZUDSS-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.357046
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4708912
• LogD (pH = 7.4): 0.18607952
• Log P: 1.8780069
• Molar Refractivity: 86.5729 cm^3
• Polarizability: 33.76545 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.5
• LOG S: -1.64
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4