(2R,4R)-N-[(2,3-dimethoxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide

• ChemBase ID: 549677
• Molecular Formular: C14H20N2O4
• Molecular Mass: 280.3196
• Monoisotopic Mass: 280.14230713
• SMILES: N1[C@@H](C(=O)NCc2c(c(OC)ccc2)OC)C[C@H](C1)O
• Canonical SMILES: COc1c(CNC(=O)[C@H]2C[C@H](CN2)O)cccc1OC
• InChI: InChI=1S/C14H20N2O4/c1-19-12-5-3-4-9(13(12)20-2)7-16-14(18)11-6-10(17)8-15-11/h3-5,10-11,15,17H,6-8H2,1-2H3,(H,16,18)/t10-,11-/m1/s1
• InChIKey: DCZZYSPIQVQCHX-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4R)-N-[(2,3-dimethoxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide
• IUPAC Traditional name: (2R,4R)-N-[(2,3-dimethoxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide
• Synonyms: (4R)-N-(2,3-dimethoxybenzyl)-4-hydroxy-D-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.564636
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.5078425
• LogD (pH = 7.4): -2.1300275
• Log P: -0.418975
• Molar Refractivity: 73.6401 cm^3
• Polarizability: 29.065968 Å^3
• Polar Surface Area: 79.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.02
• LOG S: -1.68
• Polar Surface Area: 79.82 Å^2
• Rotatable Bonds: 5