3-hydroxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(2-methylphenyl)pyrrolidine-1-carboxamide

• ChemBase ID: 637596
• Molecular Formular: C15H18N4O2S
• Molecular Mass: 318.39402
• Monoisotopic Mass: 318.11504684
• SMILES: c1(sc(nn1)C)NC(=O)N1CC(c2c(C)cccc2)(CC1)O
• Canonical SMILES: O=C(N1CCC(C1)(O)c1ccccc1C)Nc1nnc(s1)C
• InChI: InChI=1S/C15H18N4O2S/c1-10-5-3-4-6-12(10)15(21)7-8-19(9-15)14(20)16-13-18-17-11(2)22-13/h3-6,21H,7-9H2,1-2H3,(H,16,18,20)
• InChIKey: RJAPMPZBINHPLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(2-methylphenyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: 3-hydroxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(2-methylphenyl)pyrrolidine-1-carboxamide
• Synonyms: 3-hydroxy-3-(2-methylphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.3008585
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3268788
• LogD (pH = 7.4): 1.3263685
• Log P: 1.3268867
• Molar Refractivity: 87.0386 cm^3
• Polarizability: 31.856901 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.54
• LOG S: -2.84
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 2