(2S,4R)-1-[(3-fluorophenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 768109
• Molecular Formular: C25H26FN3O2S
• Molecular Mass: 451.5562432
• Monoisotopic Mass: 451.17297631
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@H](C1)Sc1ccc(cc1)OC)Cc1cc(F)ccc1
• Canonical SMILES: COc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1cccc(c1)F)C(=O)NCc1cccnc1
• InChI: InChI=1S/C25H26FN3O2S/c1-31-21-7-9-22(10-8-21)32-23-13-24(25(30)28-15-19-5-3-11-27-14-19)29(17-23)16-18-4-2-6-20(26)12-18/h2-12,14,23-24H,13,15-17H2,1H3,(H,28,30)/t23-,24+/m1/s1
• InChIKey: XRLSNBBKYAICGA-RPWUZVMVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-[(3-fluorophenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-[(3-fluorophenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-1-(3-fluorobenzyl)-4-[(4-methoxyphenyl)thio]-N-(3-pyridinylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.294649
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1032052
• LogD (pH = 7.4): 3.474163
• Log P: 3.6057773
• Molar Refractivity: 125.8747 cm^3
• Polarizability: 48.71963 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.98
• LOG S: -4.62
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7