(2S)-1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}pyrrolidine-2-carboxamide

• ChemBase ID: 753538
• Molecular Formular: C16H20N2O3
• Molecular Mass: 288.3416
• Monoisotopic Mass: 288.14739251
• SMILES: C(=O)(N1[C@H](C(=O)N)CCC1)c1c(OCC(=C)C)cccc1
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)N1CCC[C@H]1C(=O)N
• InChI: InChI=1S/C16H20N2O3/c1-11(2)10-21-14-8-4-3-6-12(14)16(20)18-9-5-7-13(18)15(17)19/h3-4,6,8,13H,1,5,7,9-10H2,2H3,(H2,17,19)/t13-/m0/s1
• InChIKey: HACNSPCKDORGMY-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}pyrrolidine-2-carboxamide
• Synonyms: (2S)-1-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.459514
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3769724
• LogD (pH = 7.4): 1.3769726
• Log P: 1.3769726
• Molar Refractivity: 80.0308 cm^3
• Polarizability: 30.658705 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.74
• LOG S: -2.79
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 5