N-methyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide

• ChemBase ID: 403295
• Molecular Formular: C25H26N4O3S
• Molecular Mass: 462.56394
• Monoisotopic Mass: 462.17256171
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(C(c1nccs1)C)C)c1c(C)cccc1)Cc1cnccc1
• Canonical SMILES: O=C(N(C(c1nccs1)C)C)CC1(CC(=O)N(C1=O)Cc1cccnc1)c1ccccc1C
• InChI: InChI=1S/C25H26N4O3S/c1-17-7-4-5-9-20(17)25(13-21(30)28(3)18(2)23-27-11-12-33-23)14-22(31)29(24(25)32)16-19-8-6-10-26-15-19/h4-12,15,18H,13-14,16H2,1-3H3
• InChIKey: FMPUQAKSGHKJSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide
• IUPAC Traditional name: N-methyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide
• Synonyms: N-methyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(3-pyridinylmethyl)-3-pyrrolidinyl]-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.55765
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2012186
• LogD (pH = 7.4): 2.27216
• Log P: 2.273164
• Molar Refractivity: 125.3694 cm^3
• Polarizability: 48.348106 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.74
• LOG S: -3.36
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 7