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

• ChemBase ID: 319517
• Molecular Formular: C18H24FN5OS
• Molecular Mass: 377.4794632
• Monoisotopic Mass: 377.16855963
• SMILES: N1([C@H](C(=O)NC)C[C@@H](Nc2sc(nn2)CCC)C1)Cc1cc(F)ccc1
• Canonical SMILES: CCCc1nnc(s1)N[C@H]1CN([C@@H](C1)C(=O)NC)Cc1cccc(c1)F
• InChI: InChI=1S/C18H24FN5OS/c1-3-5-16-22-23-18(26-16)21-14-9-15(17(25)20-2)24(11-14)10-12-6-4-7-13(19)8-12/h4,6-8,14-15H,3,5,9-11H2,1-2H3,(H,20,25)(H,21,23)/t14-,15+/m1/s1
• InChIKey: PXYQKKNFXYOBJA-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-[(3-fluorophenyl)methyl]-N-methyl-4-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-[(3-fluorophenyl)methyl]-N-methyl-4-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]pyrrolidine-2-carboxamide
• Synonyms: (4R)-1-(3-fluorobenzyl)-N-methyl-4-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.48118
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3527871
• LogD (pH = 7.4): 2.0888035
• Log P: 2.1141837
• Molar Refractivity: 102.6884 cm^3
• Polarizability: 38.02092 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.67
• LOG S: -3.38
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 7