5-{2-[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 836303
• Molecular Formular: C17H24N4O5
• Molecular Mass: 364.39626
• Monoisotopic Mass: 364.17466989
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CC2(C(=O)N(CCC2)CCO)CC1)C
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C17H24N4O5/c1-19-14(24)12(10-18-16(19)26)9-13(23)21-6-4-17(11-21)3-2-5-20(7-8-22)15(17)25/h10,22H,2-9,11H2,1H3,(H,18,26)
• InChIKey: FBNXNLZCZQKODF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-{2-[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl}-3-methyl-1H-pyrimidine-2,4-dione
• Synonyms: 5-{2-[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]-2-oxoethyl}-3-methylpyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.558025
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.209525
• LogD (pH = 7.4): -2.2098193
• Log P: -2.209521
• Molar Refractivity: 92.0103 cm^3
• Polarizability: 35.223385 Å^3
• Polar Surface Area: 110.26 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: -0.73
• LOG S: -2.54
• Polar Surface Area: 115.71 Å^2
• Rotatable Bonds: 4