(2S,4S)-N-ethyl-1-[(2E)-3-phenylprop-2-en-1-yl]-4-({[2-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide

• ChemBase ID: 532003
• Molecular Formular: C24H28F3N3O
• Molecular Mass: 431.4938296
• Monoisotopic Mass: 431.21844719
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NCc1c(C(F)(F)F)cccc1)C/C=C/c1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C/C=C/c1ccccc1)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C24H28F3N3O/c1-2-28-23(31)22-15-20(17-30(22)14-8-11-18-9-4-3-5-10-18)29-16-19-12-6-7-13-21(19)24(25,26)27/h3-13,20,22,29H,2,14-17H2,1H3,(H,28,31)/b11-8+/t20-,22-/m0/s1
• InChIKey: XZMOKZDANCOHBL-WDIBLMATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-ethyl-1-[(2E)-3-phenylprop-2-en-1-yl]-4-({[2-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-ethyl-1-[(2E)-3-phenylprop-2-en-1-yl]-4-({[2-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-ethyl-1-[(2E)-3-phenyl-2-propen-1-yl]-4-{[2-(trifluoromethyl)benzyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.177141
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0677882
• LogD (pH = 7.4): 2.5263743
• Log P: 4.1741595
• Molar Refractivity: 118.094 cm^3
• Polarizability: 44.461693 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.78
• LOG S: -3.92
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 7