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

• ChemBase ID: 428465
• Molecular Formular: C24H22F3N3O3
• Molecular Mass: 457.4449896
• Monoisotopic Mass: 457.16132624
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2nc3c(cc2)cccc3)C1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1C(F)(F)F)NC(=O)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C24H22F3N3O3/c1-33-23(32)21-12-17(14-30(21)13-16-7-2-4-8-18(16)24(25,26)27)28-22(31)20-11-10-15-6-3-5-9-19(15)29-20/h2-11,17,21H,12-14H2,1H3,(H,28,31)/t17-,21+/m1/s1
• InChIKey: ZVDYRGLSLLSOIO-UTKZUKDTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.092451
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8991008
• LogD (pH = 7.4): 3.994703
• Log P: 3.9960687
• Molar Refractivity: 115.3534 cm^3
• Polarizability: 44.809006 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.84
• LOG S: -5.46
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5