(2S,4R)-4-amino-N-methyl-1-{[4-(prop-2-en-1-yloxy)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase ID: 656804
• Molecular Formular: C16H23N3O2
• Molecular Mass: 289.37272
• Monoisotopic Mass: 289.17902699
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)Cc1ccc(cc1)OCC=C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)OCC=C)N
• InChI: InChI=1S/C16H23N3O2/c1-3-8-21-14-6-4-12(5-7-14)10-19-11-13(17)9-15(19)16(20)18-2/h3-7,13,15H,1,8-11,17H2,2H3,(H,18,20)/t13-,15+/m1/s1
• InChIKey: FDTFWSHBIGLOES-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-methyl-1-{[4-(prop-2-en-1-yloxy)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-methyl-1-{[4-(prop-2-en-1-yloxy)phenyl]methyl}pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-1-[4-(allyloxy)benzyl]-4-amino-N-methylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.416276
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.368626
• LogD (pH = 7.4): -1.1957608
• Log P: 0.7461122
• Molar Refractivity: 83.2918 cm^3
• Polarizability: 32.70799 Å^3
• Polar Surface Area: 67.59 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: 1.23
• LOG S: -2.36
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6