(2R)-1-({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)pyrrolidine-2-carboxamide

• ChemBase ID: 591670
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: N1(Cc2c(OCC(=C)C)c(OC)ccc2)[C@@H](C(=O)N)CCC1
• Canonical SMILES: COc1cccc(c1OCC(=C)C)CN1CCC[C@@H]1C(=O)N
• InChI: InChI=1S/C17H24N2O3/c1-12(2)11-22-16-13(6-4-8-15(16)21-3)10-19-9-5-7-14(19)17(18)20/h4,6,8,14H,1,5,7,9-11H2,2-3H3,(H2,18,20)/t14-/m1/s1
• InChIKey: XVKSBCFCSKMOBF-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1-({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2R)-1-({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)pyrrolidine-2-carboxamide
• Synonyms: (2R)-1-{3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]benzyl}pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.647494
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.551671
• LogD (pH = 7.4): 1.7669932
• Log P: 1.8627056
• Molar Refractivity: 86.1649 cm^3
• Polarizability: 33.69878 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.27
• LOG S: -3.36
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 7