(2S,4S)-1-{[4-(diethylamino)phenyl]methyl}-N-(pyridin-3-ylmethyl)-4-({[4-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide

• ChemBase ID: 847771
• Molecular Formular: C30H36F3N5O
• Molecular Mass: 539.6349496
• Monoisotopic Mass: 539.28719546
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1ccc(C(F)(F)F)cc1)Cc1ccc(N(CC)CC)cc1
• Canonical SMILES: CCN(c1ccc(cc1)CN1C[C@H](C[C@H]1C(=O)NCc1cccnc1)NCc1ccc(cc1)C(F)(F)F)CC
• InChI: InChI=1S/C30H36F3N5O/c1-3-37(4-2)27-13-9-23(10-14-27)20-38-21-26(35-18-22-7-11-25(12-8-22)30(31,32)33)16-28(38)29(39)36-19-24-6-5-15-34-17-24/h5-15,17,26,28,35H,3-4,16,18-21H2,1-2H3,(H,36,39)/t26-,28-/m0/s1
• InChIKey: IBNXQEAKJQNQFS-XCZPVHLTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-{[4-(diethylamino)phenyl]methyl}-N-(pyridin-3-ylmethyl)-4-({[4-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-{[4-(diethylamino)phenyl]methyl}-N-(pyridin-3-ylmethyl)-4-({[4-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• Synonyms: (4S)-1-[4-(diethylamino)benzyl]-N-(3-pyridinylmethyl)-4-{[4-(trifluoromethyl)benzyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.022692
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.901097
• LogD (pH = 7.4): 2.7928047
• Log P: 4.5358963
• Molar Refractivity: 149.4083 cm^3
• Polarizability: 56.296238 Å^3
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 5.23
• LOG S: -5.89
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 8