(2S)-N-[3-(4-fluorophenyl)phenyl]-1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 720832
• Molecular Formular: C21H21FN4OS
• Molecular Mass: 396.4810432
• Monoisotopic Mass: 396.14201053
• SMILES: c1(c(nns1)C)CN1[C@H](C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1Cc1snnc1C)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C21H21FN4OS/c1-14-20(28-25-24-14)13-26-11-3-6-19(26)21(27)23-18-5-2-4-16(12-18)15-7-9-17(22)10-8-15/h2,4-5,7-10,12,19H,3,6,11,13H2,1H3,(H,23,27)/t19-/m0/s1
• InChIKey: YRYKMGFFNBERAG-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[3-(4-fluorophenyl)phenyl]-1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-[3-(4-fluorophenyl)phenyl]-1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]pyrrolidine-2-carboxamide
• Synonyms: N-(4'-fluorobiphenyl-3-yl)-1-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.234932
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0990448
• LogD (pH = 7.4): 4.041751
• Log P: 4.087156
• Molar Refractivity: 110.2751 cm^3
• Polarizability: 42.241596 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.81
• LOG S: -4.49
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5