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

• ChemBase ID: 379761
• Molecular Formular: C29H34FN3O3
• Molecular Mass: 491.5969632
• Monoisotopic Mass: 491.25842018
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NCc1c(cc(cc1)OC)OC)Cc1ccccc1
• Canonical SMILES: COc1cc(OC)ccc1CN[C@@H]1CN([C@@H](C1)C(=O)NCCc1ccccc1F)Cc1ccccc1
• InChI: InChI=1S/C29H34FN3O3/c1-35-25-13-12-23(28(17-25)36-2)18-32-24-16-27(33(20-24)19-21-8-4-3-5-9-21)29(34)31-15-14-22-10-6-7-11-26(22)30/h3-13,17,24,27,32H,14-16,18-20H2,1-2H3,(H,31,34)/t24-,27-/m0/s1
• InChIKey: QSRPMSANIKDPCN-IGKIAQTJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.740311
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2076652
• LogD (pH = 7.4): 2.9321413
• Log P: 4.170081
• Molar Refractivity: 139.5635 cm^3
• Polarizability: 54.30197 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: 4.98
• LOG S: -4.24
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 9