8-(5-hydroxypyrazine-2-carbonyl)-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 359768
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)c1ncc(nc1)O)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1CC2(CC1=O)CCN(CC2)C(=O)c1cnc(cn1)O)C
• InChI: InChI=1S/C18H24N4O3/c1-13(2)3-6-22-12-18(9-16(22)24)4-7-21(8-5-18)17(25)14-10-20-15(23)11-19-14/h3,10-11H,4-9,12H2,1-2H3,(H,20,23)
• InChIKey: JAGZCAUKPBTFQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(5-hydroxypyrazine-2-carbonyl)-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-(5-hydroxypyrazine-2-carbonyl)-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-[(5-hydroxy-2-pyrazinyl)carbonyl]-2-(3-methyl-2-buten-1-yl)-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.696166
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.31382906
• LogD (pH = 7.4): 0.3116985
• Log P: 0.3138567
• Molar Refractivity: 94.2177 cm^3
• Polarizability: 35.478992 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.4
• LOG S: -2.05
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3