(2R)-2-(hydroxymethyl)-N-[4-methoxy-3-(2-methoxyacetamido)phenyl]pyrrolidine-1-carboxamide

• ChemBase ID: 377659
• Molecular Formular: C16H23N3O5
• Molecular Mass: 337.37092
• Monoisotopic Mass: 337.16377085
• SMILES: C(=O)(N1[C@@H](CO)CCC1)Nc1cc(NC(=O)COC)c(cc1)OC
• Canonical SMILES: COCC(=O)Nc1cc(ccc1OC)NC(=O)N1CCC[C@@H]1CO
• InChI: InChI=1S/C16H23N3O5/c1-23-10-15(21)18-13-8-11(5-6-14(13)24-2)17-16(22)19-7-3-4-12(19)9-20/h5-6,8,12,20H,3-4,7,9-10H2,1-2H3,(H,17,22)(H,18,21)/t12-/m1/s1
• InChIKey: DQXTVGWABMRZNL-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(hydroxymethyl)-N-[4-methoxy-3-(2-methoxyacetamido)phenyl]pyrrolidine-1-carboxamide
• IUPAC Traditional name: (2R)-2-(hydroxymethyl)-N-[4-methoxy-3-(2-methoxyacetamido)phenyl]pyrrolidine-1-carboxamide
• Synonyms: (2R)-2-(hydroxymethyl)-N-{4-methoxy-3-[(methoxyacetyl)amino]phenyl}pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.5144005
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.006142463
• LogD (pH = 7.4): 0.006111156
• Log P: 0.006142865
• Molar Refractivity: 90.6742 cm^3
• Polarizability: 33.619606 Å^3
• Polar Surface Area: 100.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.61
• LOG S: -2.45
• Polar Surface Area: 100.13 Å^2
• Rotatable Bonds: 6