1-cyclopropyl-N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 375440
• Molecular Formular: C16H23N3O2S
• Molecular Mass: 321.43772
• Monoisotopic Mass: 321.15109799
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCc1nc(c(s1)C)C)C1CC1
• Canonical SMILES: O=C(C1CN(C(=O)C1)C1CC1)NCCCc1sc(c(n1)C)C
• InChI: InChI=1S/C16H23N3O2S/c1-10-11(2)22-14(18-10)4-3-7-17-16(21)12-8-15(20)19(9-12)13-5-6-13/h12-13H,3-9H2,1-2H3,(H,17,21)
• InChIKey: JDNFYYCYCKFXPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-cyclopropyl-N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-5-oxopyrrolidine-3-carboxamide
• Synonyms: 1-cyclopropyl-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-5-oxo-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.460722
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6631167
• LogD (pH = 7.4): 0.6643384
• Log P: 0.664354
• Molar Refractivity: 85.4208 cm^3
• Polarizability: 32.886597 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.87
• LOG S: -2.29
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6