methyl (2S,4R)-1-(5-{[benzyl(methyl)amino]methyl}-1,2-oxazole-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylate

• ChemBase ID: 566757
• Molecular Formular: C19H23N3O5
• Molecular Mass: 373.40302
• Monoisotopic Mass: 373.16377085
• SMILES: N1(C(=O)c2noc(c2)CN(Cc2ccccc2)C)[C@H](C(=O)OC)C[C@H](C1)O
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)c1noc(c1)CN(Cc1ccccc1)C)O
• InChI: InChI=1S/C19H23N3O5/c1-21(10-13-6-4-3-5-7-13)12-15-9-16(20-27-15)18(24)22-11-14(23)8-17(22)19(25)26-2/h3-7,9,14,17,23H,8,10-12H2,1-2H3/t14-,17+/m1/s1
• InChIKey: MDYWZPWEVMOSTG-PBHICJAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-1-(5-{[benzyl(methyl)amino]methyl}-1,2-oxazole-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-1-(5-{[benzyl(methyl)amino]methyl}-1,2-oxazole-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4R)-1-[(5-{[benzyl(methyl)amino]methyl}isoxazol-3-yl)carbonyl]-4-hydroxypyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.793998
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8617754
• LogD (pH = 7.4): 0.5391995
• Log P: 0.7014385
• Molar Refractivity: 98.4905 cm^3
• Polarizability: 37.568565 Å^3
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -1.38
• LOG S: -2.05
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 7