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

• ChemBase ID: 410947
• Molecular Formular: C27H25F3N2O3
• Molecular Mass: 482.4942096
• Monoisotopic Mass: 482.18172733
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2c(c3ccccc3)cccc2)C1)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)C(F)(F)F)NC(=O)c1ccccc1c1ccccc1
• InChI: InChI=1S/C27H25F3N2O3/c1-35-26(34)24-15-21(17-32(24)16-18-11-13-20(14-12-18)27(28,29)30)31-25(33)23-10-6-5-9-22(23)19-7-3-2-4-8-19/h2-14,21,24H,15-17H2,1H3,(H,31,33)/t21-,24-/m0/s1
• InChIKey: DGXXJOBWXOBRDX-URXFXBBRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-(2-phenylbenzamido)-1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S)-4-(2-phenylbenzamido)-1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylate
• Synonyms: methyl (4S)-4-[(2-biphenylylcarbonyl)amino]-1-[4-(trifluoromethyl)benzyl]-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.546241
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6578407
• LogD (pH = 7.4): 5.090231
• Log P: 5.099789
• Molar Refractivity: 126.9403 cm^3
• Polarizability: 49.076675 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.18
• LOG S: -6.93
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6