5,5-dimethyl-3-{2-[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase ID: 732637
• Molecular Formular: C14H20N6O3
• Molecular Mass: 320.347
• Monoisotopic Mass: 320.15968853
• SMILES: N1(C(=O)NC(C1=O)(C)C)CC(=O)N1C(c2nc(n[nH]2)C)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1C(=O)CN1C(=O)NC(C1=O)(C)C
• InChI: InChI=1S/C14H20N6O3/c1-8-15-11(18-17-8)9-5-4-6-19(9)10(21)7-20-12(22)14(2,3)16-13(20)23/h9H,4-7H2,1-3H3,(H,16,23)(H,15,17,18)
• InChIKey: HOEPYQMKTKTRPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethyl-3-{2-[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 5,5-dimethyl-3-{2-[2-(5-methyl-2H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• Synonyms: 5,5-dimethyl-3-{2-[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.335243
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.43842483
• LogD (pH = 7.4): -0.48404786
• Log P: -0.43775848
• Molar Refractivity: 81.562 cm^3
• Polarizability: 30.595224 Å^3
• Polar Surface Area: 111.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.12
• LOG S: -1.89
• Polar Surface Area: 111.29 Å^2
• Rotatable Bonds: 3