2-ethyl-8-[6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase ID: 407906
• Molecular Formular: C18H25N5O3
• Molecular Mass: 359.4228
• Monoisotopic Mass: 359.19573969
• SMILES: c1(nc(=O)[nH]c(c1)CC(C)C)C(=O)N1CCC2(N=C(NC2=O)CC)CC1
• Canonical SMILES: CCC1=NC2(C(=O)N1)CCN(CC2)C(=O)c1cc(CC(C)C)[nH]c(=O)n1
• InChI: InChI=1S/C18H25N5O3/c1-4-14-21-16(25)18(22-14)5-7-23(8-6-18)15(24)13-10-12(9-11(2)3)19-17(26)20-13/h10-11H,4-9H2,1-3H3,(H,19,20,26)(H,21,22,25)
• InChIKey: MGOJVENZIBDFDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-8-[6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC Traditional name: 2-ethyl-8-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• Synonyms: 2-ethyl-8-[(6-isobutyl-2-oxo-1,2-dihydropyrimidin-4-yl)carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.627682
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.32083997
• LogD (pH = 7.4): 0.32481155
• Log P: 0.32716143
• Molar Refractivity: 97.0147 cm^3
• Polarizability: 36.59616 Å^3
• Polar Surface Area: 103.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -2.79
• LOG S: -0.75
• Polar Surface Area: 107.52 Å^2
• Rotatable Bonds: 4