(2S,4S)-N-[2-(2-fluorophenyl)ethyl]-4-{[(4-methoxy-2,5-dimethylphenyl)methyl]amino}-1-(2-methylpropyl)pyrrolidine-2-carboxamide

• ChemBase ID: 402692
• Molecular Formular: C27H38FN3O2
• Molecular Mass: 455.6079232
• Monoisotopic Mass: 455.29480569
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NCc1cc(c(cc1C)OC)C)CC(C)C
• Canonical SMILES: COc1cc(C)c(cc1C)CN[C@@H]1CN([C@@H](C1)C(=O)NCCc1ccccc1F)CC(C)C
• InChI: InChI=1S/C27H38FN3O2/c1-18(2)16-31-17-23(30-15-22-12-20(4)26(33-5)13-19(22)3)14-25(31)27(32)29-11-10-21-8-6-7-9-24(21)28/h6-9,12-13,18,23,25,30H,10-11,14-17H2,1-5H3,(H,29,32)/t23-,25-/m0/s1
• InChIKey: FWVSKEXUZRIWRL-ZCYQVOJMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-[2-(2-fluorophenyl)ethyl]-4-{[(4-methoxy-2,5-dimethylphenyl)methyl]amino}-1-(2-methylpropyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-[2-(2-fluorophenyl)ethyl]-4-{[(4-methoxy-2,5-dimethylphenyl)methyl]amino}-1-(2-methylpropyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-[2-(2-fluorophenyl)ethyl]-1-isobutyl-4-[(4-methoxy-2,5-dimethylbenzyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 132.3143 cm^3
• Polarizability: 51.247097 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• Acid pKa: 15.020094
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3177913
• LogD (pH = 7.4): 2.9841568
• Log P: 4.874425

供应商提供(Chembridge)

• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 2
• Log P: 5.56
• LOG S: -4.98