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

• ChemBase ID: 824737
• Molecular Formular: C22H25N3O
• Molecular Mass: 347.4534
• Monoisotopic Mass: 347.19976244
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)N)Cc1c(C#Cc2ccccc2)cccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1C#Cc1ccccc1)N
• InChI: InChI=1S/C22H25N3O/c1-2-24-22(26)21-14-20(23)16-25(21)15-19-11-7-6-10-18(19)13-12-17-8-4-3-5-9-17/h3-11,20-21H,2,14-16,23H2,1H3,(H,24,26)/t20-,21-/m0/s1
• InChIKey: FEWHNFLVCMHDPG-SFTDATJTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.193255
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.46066502
• LogD (pH = 7.4): 0.7087008
• Log P: 2.650411
• Molar Refractivity: 100.2511 cm^3
• Polarizability: 40.783615 Å^3
• Polar Surface Area: 58.36 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: 2.9
• LOG S: -4.21
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6