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

• ChemBase ID: 427127
• Molecular Formular: C29H29F3N2O3
• Molecular Mass: 510.5473696
• Monoisotopic Mass: 510.21302746
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2c(c3ccc(C(F)(F)F)cc3)cccc2)C1)Cc1ccc(cc1)CC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)CC)NC(=O)c1ccccc1c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C29H29F3N2O3/c1-3-19-8-10-20(11-9-19)17-34-18-23(16-26(34)28(36)37-2)33-27(35)25-7-5-4-6-24(25)21-12-14-22(15-13-21)29(30,31)32/h4-15,23,26H,3,16-18H2,1-2H3,(H,33,35)/t23-,26+/m1/s1
• InChIKey: KBEPBIFBCQJWSX-BVAGGSTKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.544513
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.426067
• LogD (pH = 7.4): 6.040175
• Log P: 6.0577793
• Molar Refractivity: 136.5825 cm^3
• Polarizability: 52.671627 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 6.28
• LOG S: -7.96
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6