2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]acetamide

• ChemBase ID: 425735
• Molecular Formular: C23H24F3N3O3S
• Molecular Mass: 479.5151696
• Monoisotopic Mass: 479.1490473
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(C(c1nc(cs1)C)C)C)c1cc(C(F)(F)F)ccc1)C1CC1
• Canonical SMILES: O=C(N(C(c1scc(n1)C)C)C)CC1(CC(=O)N(C1=O)C1CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H24F3N3O3S/c1-13-12-33-20(27-13)14(2)28(3)18(30)10-22(11-19(31)29(21(22)32)17-7-8-17)15-5-4-6-16(9-15)23(24,25)26/h4-6,9,12,14,17H,7-8,10-11H2,1-3H3
• InChIKey: VIUCTJQIIUMTLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]acetamide
• IUPAC Traditional name: 2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl}-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]acetamide
• Synonyms: 2-{1-cyclopropyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3-pyrrolidinyl}-N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.577631
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7275987
• LogD (pH = 7.4): 2.7277236
• Log P: 2.7277253
• Molar Refractivity: 115.6489 cm^3
• Polarizability: 43.788113 Å^3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.52
• LOG S: -6.23
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 6