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

• ChemBase ID: 639170
• Molecular Formular: C21H22F3N3O3
• Molecular Mass: 421.4128896
• Monoisotopic Mass: 421.16132624
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)NC(=O)Nc1ccccc1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1C(F)(F)F)NC(=O)Nc1ccccc1
• InChI: InChI=1S/C21H22F3N3O3/c1-30-19(28)18-11-16(26-20(29)25-15-8-3-2-4-9-15)13-27(18)12-14-7-5-6-10-17(14)21(22,23)24/h2-10,16,18H,11-13H2,1H3,(H2,25,26,29)/t16-,18+/m1/s1
• InChIKey: PVXIZPXORVXRQK-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.556173
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3700109
• LogD (pH = 7.4): 3.5040805
• Log P: 3.5060883
• Molar Refractivity: 106.2654 cm^3
• Polarizability: 39.628616 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.04
• LOG S: -4.81
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5