(2S,4S)-4-{[(3,4-dimethoxyphenyl)methyl]amino}-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide

• ChemBase ID: 830943
• Molecular Formular: C26H36FN3O3
• Molecular Mass: 457.5807432
• Monoisotopic Mass: 457.27407025
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NCc1cc(c(cc1)OC)OC)CC(C)C
• Canonical SMILES: COc1cc(CN[C@@H]2CN([C@@H](C2)C(=O)NCCc2ccccc2F)CC(C)C)ccc1OC
• InChI: InChI=1S/C26H36FN3O3/c1-18(2)16-30-17-21(29-15-19-9-10-24(32-3)25(13-19)33-4)14-23(30)26(31)28-12-11-20-7-5-6-8-22(20)27/h5-10,13,18,21,23,29H,11-12,14-17H2,1-4H3,(H,28,31)/t21-,23-/m0/s1
• InChIKey: SWPDPJCXYWYMGE-GMAHTHKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-{[(3,4-dimethoxyphenyl)methyl]amino}-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-{[(3,4-dimethoxyphenyl)methyl]amino}-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-[(3,4-dimethoxybenzyl)amino]-N-[2-(2-fluorophenyl)ethyl]-1-isobutyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.806604
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.23096168
• LogD (pH = 7.4): 2.0160928
• Log P: 3.689911
• Molar Refractivity: 128.6951 cm^3
• Polarizability: 50.237396 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.35
• LOG S: -3.85
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 8