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

• ChemBase ID: 642840
• Molecular Formular: C17H24N4O5
• Molecular Mass: 364.39626
• Monoisotopic Mass: 364.17466989
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CC2(C(=O)N(CCC2)CCO)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C17H24N4O5/c1-12-9-21(16(26)18-14(12)24)10-13(23)20-6-4-17(11-20)3-2-5-19(7-8-22)15(17)25/h9,22H,2-8,10-11H2,1H3,(H,18,24,26)
• InChIKey: JRZSCVFUYFPSKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.001404
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8558784
• LogD (pH = 7.4): -1.8569382
• Log P: -1.8558646
• Molar Refractivity: 91.8285 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: -1.35
• LOG S: -2.01
• Polar Surface Area: 115.71 Å^2
• Rotatable Bonds: 4