N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-1,2,3-thiadiazole-4-carboxamide

• ChemBase ID: 454617
• Molecular Formular: C12H18N4O2S
• Molecular Mass: 282.36192
• Monoisotopic Mass: 282.11504684
• SMILES: N1(C(=O)CC(NC(=O)c2nnsc2)C1)CC(C)(C)C
• Canonical SMILES: O=C1CC(CN1CC(C)(C)C)NC(=O)c1csnn1
• InChI: InChI=1S/C12H18N4O2S/c1-12(2,3)7-16-5-8(4-10(16)17)13-11(18)9-6-19-15-14-9/h6,8H,4-5,7H2,1-3H3,(H,13,18)
• InChIKey: HNKCEORDNOWXAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-1,2,3-thiadiazole-4-carboxamide
• IUPAC Traditional name: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-1,2,3-thiadiazole-4-carboxamide
• Synonyms: N-[1-(2,2-dimethylpropyl)-5-oxo-3-pyrrolidinyl]-1,2,3-thiadiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.711246
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8881014
• LogD (pH = 7.4): 0.88808304
• Log P: 0.8881018
• Molar Refractivity: 72.2022 cm^3
• Polarizability: 27.274158 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.55
• LOG S: -1.82
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4