methyl (2S,4S)-1-[1-(2-phenylethyl)piperidin-4-yl]-4-[2-(trifluoromethyl)benzamido]pyrrolidine-2-carboxylate

• ChemBase ID: 379952
• Molecular Formular: C27H32F3N3O3
• Molecular Mass: 503.5564896
• Monoisotopic Mass: 503.23957656
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2c(C(F)(F)F)cccc2)C1)C1CCN(CC1)CCc1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C1CCN(CC1)CCc1ccccc1)NC(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C27H32F3N3O3/c1-36-26(35)24-17-20(31-25(34)22-9-5-6-10-23(22)27(28,29)30)18-33(24)21-12-15-32(16-13-21)14-11-19-7-3-2-4-8-19/h2-10,20-21,24H,11-18H2,1H3,(H,31,34)/t20-,24-/m0/s1
• InChIKey: QMMQCTBSJKMTTC-RDPSFJRHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-1-[1-(2-phenylethyl)piperidin-4-yl]-4-[2-(trifluoromethyl)benzamido]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S)-1-[1-(2-phenylethyl)piperidin-4-yl]-4-[2-(trifluoromethyl)benzamido]pyrrolidine-2-carboxylate
• Synonyms: methyl (4S)-1-[1-(2-phenylethyl)-4-piperidinyl]-4-{[2-(trifluoromethyl)benzoyl]amino}-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.25613
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.32126766
• LogD (pH = 7.4): 1.7954903
• Log P: 3.7680311
• Molar Refractivity: 132.0102 cm^3
• Polarizability: 49.980377 Å^3
• Polar Surface Area: 61.88 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: 3.15
• LOG S: -5.43
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7