(2R,4R)-N-{[3-(benzyloxy)phenyl]methyl}-4-hydroxypyrrolidine-2-carboxamide

• ChemBase ID: 333671
• Molecular Formular: C19H22N2O3
• Molecular Mass: 326.38958
• Monoisotopic Mass: 326.16304257
• SMILES: N1[C@@H](C(=O)NCc2cc(OCc3ccccc3)ccc2)C[C@H](C1)O
• Canonical SMILES: O[C@H]1CN[C@H](C1)C(=O)NCc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C19H22N2O3/c22-16-10-18(20-12-16)19(23)21-11-15-7-4-8-17(9-15)24-13-14-5-2-1-3-6-14/h1-9,16,18,20,22H,10-13H2,(H,21,23)/t16-,18-/m1/s1
• InChIKey: XPMFRYFJLHWQRA-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4R)-N-{[3-(benzyloxy)phenyl]methyl}-4-hydroxypyrrolidine-2-carboxamide
• IUPAC Traditional name: (2R,4R)-N-{[3-(benzyloxy)phenyl]methyl}-4-hydroxypyrrolidine-2-carboxamide
• Synonyms: (4R)-N-[3-(benzyloxy)benzyl]-4-hydroxy-D-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.647332
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6257006
• LogD (pH = 7.4): -0.24788938
• Log P: 1.4631695
• Molar Refractivity: 91.7895 cm^3
• Polarizability: 36.106056 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.81
• LOG S: -2.27
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 6