(2S,4R)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase ID: 398078
• Molecular Formular: C24H27F3N6O2
• Molecular Mass: 488.5053896
• Monoisotopic Mass: 488.21475879
• SMILES: N1([C@@H](C[C@@H](n2nnnc2)C1)C(=O)NCc1cc(C(F)(F)F)ccc1)Cc1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)CN1C[C@@H](C[C@H]1C(=O)NCc1cccc(c1)C(F)(F)F)n1cnnn1
• InChI: InChI=1S/C24H27F3N6O2/c1-15-8-22(35-3)16(2)7-18(15)12-32-13-20(33-14-29-30-31-33)10-21(32)23(34)28-11-17-5-4-6-19(9-17)24(25,26)27/h4-9,14,20-21H,10-13H2,1-3H3,(H,28,34)/t20-,21+/m1/s1
• InChIKey: IMRXSKOVAVZESP-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(1,2,3,4-tetrazol-1-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide
• Synonyms: (4R)-1-(4-methoxy-2,5-dimethylbenzyl)-4-(1H-tetrazol-1-yl)-N-[3-(trifluoromethyl)benzyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.590842
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9726784
• LogD (pH = 7.4): 3.4299786
• Log P: 3.6221974
• Molar Refractivity: 138.4136 cm^3
• Polarizability: 46.600605 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.32
• LOG S: -5.6
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6