(2S,4R)-N-(1-benzothiophen-2-ylmethyl)-1-benzyl-4-[(4-fluorophenyl)sulfanyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 576665
• Molecular Formular: C28H27FN2OS2
• Molecular Mass: 490.6551832
• Monoisotopic Mass: 490.15488371
• SMILES: N1([C@H](C(=O)N(Cc2sc3c(c2)cccc3)C)C[C@H](C1)Sc1ccc(F)cc1)Cc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)S[C@H]1CN([C@@H](C1)C(=O)N(Cc1cc2c(s1)cccc2)C)Cc1ccccc1
• InChI: InChI=1S/C28H27FN2OS2/c1-30(18-24-15-21-9-5-6-10-27(21)34-24)28(32)26-16-25(33-23-13-11-22(29)12-14-23)19-31(26)17-20-7-3-2-4-8-20/h2-15,25-26H,16-19H2,1H3/t25-,26+/m1/s1
• InChIKey: VRMNRJUBAWTZCQ-FTJBHMTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-(1-benzothiophen-2-ylmethyl)-1-benzyl-4-[(4-fluorophenyl)sulfanyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-(1-benzothiophen-2-ylmethyl)-1-benzyl-4-[(4-fluorophenyl)sulfanyl]-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4R)-N-(1-benzothien-2-ylmethyl)-1-benzyl-4-[(4-fluorophenyl)thio]-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2463727
• LogD (pH = 7.4): 5.87325
• Log P: 6.213261
• Molar Refractivity: 139.5893 cm^3
• Polarizability: 55.122505 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 6.84
• LOG S: -6.26
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 7