3-hydroxy-3-(hydroxymethyl)-N-{3-[(2-methylprop-2-en-1-yl)oxy]phenyl}pyrrolidine-1-carboxamide

• ChemBase ID: 451407
• Molecular Formular: C16H22N2O4
• Molecular Mass: 306.35688
• Monoisotopic Mass: 306.15795719
• SMILES: C(=O)(N1CC(CC1)(O)CO)Nc1cc(OCC(=C)C)ccc1
• Canonical SMILES: OCC1(O)CCN(C1)C(=O)Nc1cccc(c1)OCC(=C)C
• InChI: InChI=1S/C16H22N2O4/c1-12(2)9-22-14-5-3-4-13(8-14)17-15(20)18-7-6-16(21,10-18)11-19/h3-5,8,19,21H,1,6-7,9-11H2,2H3,(H,17,20)
• InChIKey: SQJTVKXAXOBHJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-3-(hydroxymethyl)-N-{3-[(2-methylprop-2-en-1-yl)oxy]phenyl}pyrrolidine-1-carboxamide
• IUPAC Traditional name: 3-hydroxy-3-(hydroxymethyl)-N-{3-[(2-methylprop-2-en-1-yl)oxy]phenyl}pyrrolidine-1-carboxamide
• Synonyms: 3-hydroxy-3-(hydroxymethyl)-N-{3-[(2-methylprop-2-en-1-yl)oxy]phenyl}pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.8753805
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.63346916
• LogD (pH = 7.4): 0.6334678
• Log P: 0.63346916
• Molar Refractivity: 84.3398 cm^3
• Polarizability: 32.044304 Å^3
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.9
• LOG S: -2.2
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 5