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

• ChemBase ID: 848765
• Molecular Formular: C26H36FN3O3
• Molecular Mass: 457.5807432
• Monoisotopic Mass: 457.27407025
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NCc1c(cc(cc1)OC)OC)CC(C)C
• Canonical SMILES: COc1cc(OC)ccc1CN[C@@H]1CN([C@@H](C1)C(=O)NCCc1ccccc1F)CC(C)C
• InChI: InChI=1S/C26H36FN3O3/c1-18(2)16-30-17-21(29-15-20-9-10-22(32-3)14-25(20)33-4)13-24(30)26(31)28-12-11-19-7-5-6-8-23(19)27/h5-10,14,18,21,24,29H,11-13,15-17H2,1-4H3,(H,28,31)/t21-,24-/m0/s1
• InChIKey: HXNBQEICMPPZSK-URXFXBBRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.772506
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.44758892
• LogD (pH = 7.4): 2.3944616
• Log P: 3.689911
• Molar Refractivity: 128.6951 cm^3
• Polarizability: 50.2361 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: 4.7
• LOG S: -3.87
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 8