methyl (2S,4R)-1-[(4-hydroxyphenyl)methyl]-4-{2-[4-(trifluoromethyl)phenyl]benzamido}pyrrolidine-2-carboxylate

• ChemBase ID: 642044
• Molecular Formular: C27H25F3N2O4
• Molecular Mass: 498.4936096
• Monoisotopic Mass: 498.17664195
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2c(c3ccc(C(F)(F)F)cc3)cccc2)C1)Cc1ccc(cc1)O
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)O)NC(=O)c1ccccc1c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C27H25F3N2O4/c1-36-26(35)24-14-20(16-32(24)15-17-6-12-21(33)13-7-17)31-25(34)23-5-3-2-4-22(23)18-8-10-19(11-9-18)27(28,29)30/h2-13,20,24,33H,14-16H2,1H3,(H,31,34)/t20-,24+/m1/s1
• InChIKey: MSIPWEPIEJLMHV-YKSBVNFPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-1-[(4-hydroxyphenyl)methyl]-4-{2-[4-(trifluoromethyl)phenyl]benzamido}pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-1-[(4-hydroxyphenyl)methyl]-4-{2-[4-(trifluoromethyl)phenyl]benzamido}pyrrolidine-2-carboxylate
• Synonyms: methyl (4R)-1-(4-hydroxybenzyl)-4-({[4'-(trifluoromethyl)-2-biphenylyl]carbonyl}amino)-L-prolinate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.59
• LOG S: -6.74
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6

JChem

• H Donor: 2
• LogD (pH = 5.5): 4.3897624
• LogD (pH = 7.4): 4.784323
• Log P: 4.7962236
• Molar Refractivity: 128.9212 cm^3
• Polarizability: 49.714073 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 9.489309
• H Acceptors: 4