(2S,4R)-N-[2-(3-fluorophenyl)ethyl]-4-[(4-fluorophenyl)sulfanyl]-1-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 320987
• Molecular Formular: C25H26F2N2OS2
• Molecular Mass: 472.6135464
• Monoisotopic Mass: 472.1454619
• SMILES: N1([C@H](C(=O)NCCc2cc(F)ccc2)C[C@H](C1)Sc1ccc(F)cc1)Cc1c(ccs1)C
• Canonical SMILES: Fc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1sccc1C)C(=O)NCCc1cccc(c1)F
• InChI: InChI=1S/C25H26F2N2OS2/c1-17-10-12-31-24(17)16-29-15-22(32-21-7-5-19(26)6-8-21)14-23(29)25(30)28-11-9-18-3-2-4-20(27)13-18/h2-8,10,12-13,22-23H,9,11,14-16H2,1H3,(H,28,30)/t22-,23+/m1/s1
• InChIKey: NQGFBCCQLGEGJF-PKTZIBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-[2-(3-fluorophenyl)ethyl]-4-[(4-fluorophenyl)sulfanyl]-1-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-[2-(3-fluorophenyl)ethyl]-4-[(4-fluorophenyl)sulfanyl]-1-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-N-[2-(3-fluorophenyl)ethyl]-4-[(4-fluorophenyl)thio]-1-[(3-methyl-2-thienyl)methyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.282926
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4292111
• LogD (pH = 7.4): 5.185686
• Log P: 5.8387866
• Molar Refractivity: 128.4709 cm^3
• Polarizability: 49.02782 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 6.01
• LOG S: -6.74
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 8