methyl (2S,4R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-{2-[4-(trifluoromethyl)phenyl]benzamido}pyrrolidine-2-carboxylate

• ChemBase ID: 610455
• Molecular Formular: C29H29F3N2O4
• Molecular Mass: 526.5467696
• Monoisotopic Mass: 526.20794208
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2c(c3ccc(C(F)(F)F)cc3)cccc2)C1)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(c(c1)C)OC)NC(=O)c1ccccc1c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C29H29F3N2O4/c1-18-14-19(8-13-26(18)37-2)16-34-17-22(15-25(34)28(36)38-3)33-27(35)24-7-5-4-6-23(24)20-9-11-21(12-10-20)29(30,31)32/h4-14,22,25H,15-17H2,1-3H3,(H,33,35)/t22-,25+/m1/s1
• InChIKey: MHKYLJCARVBZFO-RDGATRHJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-{2-[4-(trifluoromethyl)phenyl]benzamido}pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-1-[(4-methoxy-3-methylphenyl)methyl]-4-{2-[4-(trifluoromethyl)phenyl]benzamido}pyrrolidine-2-carboxylate
• Synonyms: methyl (4R)-1-(4-methoxy-3-methylbenzyl)-4-({[4'-(trifluoromethyl)-2-biphenylyl]carbonyl}amino)-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.544513
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.9863224
• LogD (pH = 7.4): 5.445022
• Log P: 5.455539
• Molar Refractivity: 138.4447 cm^3
• Polarizability: 53.375683 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 5.67
• LOG S: -7.51
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6