1-tert-butyl-4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]pyrrolidin-2-one

• ChemBase ID: 556913
• Molecular Formular: C16H24N4O2S
• Molecular Mass: 336.45236
• Monoisotopic Mass: 336.16199703
• SMILES: N1(C(=O)CC(C(=O)N2CCN(c3nccs3)CC2)C1)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)N1CCN(CC1)c1nccs1
• InChI: InChI=1S/C16H24N4O2S/c1-16(2,3)20-11-12(10-13(20)21)14(22)18-5-7-19(8-6-18)15-17-4-9-23-15/h4,9,12H,5-8,10-11H2,1-3H3
• InChIKey: PXYPYAOUQONHFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-tert-butyl-4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]pyrrolidin-2-one
• Synonyms: 1-tert-butyl-4-{[4-(1,3-thiazol-2-yl)-1-piperazinyl]carbonyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.79662853
• LogD (pH = 7.4): 0.7983485
• Log P: 0.7983705
• Molar Refractivity: 89.892 cm^3
• Polarizability: 34.194813 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.05
• LOG S: -3.01
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 3