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

• ChemBase ID: 500058
• Molecular Formular: C30H36FN3O4
• Molecular Mass: 521.6229432
• Monoisotopic Mass: 521.26898487
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@@H](C1)NCc1c(c(c(cc1)OC)OC)OC)Cc1ccccc1
• Canonical SMILES: COc1c(CN[C@@H]2CN([C@@H](C2)C(=O)NCCc2ccccc2F)Cc2ccccc2)ccc(c1OC)OC
• InChI: InChI=1S/C30H36FN3O4/c1-36-27-14-13-23(28(37-2)29(27)38-3)18-33-24-17-26(34(20-24)19-21-9-5-4-6-10-21)30(35)32-16-15-22-11-7-8-12-25(22)31/h4-14,24,26,33H,15-20H2,1-3H3,(H,32,35)/t24-,26-/m0/s1
• InChIKey: HHXGACAUHKDKFP-AHWVRZQESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.585165
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.118837
• LogD (pH = 7.4): 2.8758388
• Log P: 4.0124097
• Molar Refractivity: 146.0267 cm^3
• Polarizability: 56.824554 Å^3
• Polar Surface Area: 72.06 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.27
• LOG S: -4.28
• Polar Surface Area: 72.06 Å^2
• Rotatable Bonds: 9