8-(2-hydroxypyridine-3-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 638889
• Molecular Formular: C21H25N5O3
• Molecular Mass: 395.4549
• Monoisotopic Mass: 395.19573969
• SMILES: C(=O)(N1CC2(CN(C(=O)CC2)Cc2ncc(nc2)C)CCC1)c1c(nccc1)O
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCCN(C2)C(=O)c1cccnc1O
• InChI: InChI=1S/C21H25N5O3/c1-15-10-24-16(11-23-15)12-26-14-21(7-5-18(26)27)6-3-9-25(13-21)20(29)17-4-2-8-22-19(17)28/h2,4,8,10-11H,3,5-7,9,12-14H2,1H3,(H,22,28)
• InChIKey: NOCXQAOMLPQQEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2-hydroxypyridine-3-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(2-hydroxypyridine-3-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-[(2-hydroxypyridin-3-yl)carbonyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.017569
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5368323
• LogD (pH = 7.4): 0.53584695
• Log P: 0.5368791
• Molar Refractivity: 106.4435 cm^3
• Polarizability: 40.64855 Å^3
• Polar Surface Area: 99.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.42
• LOG S: -2.18
• Polar Surface Area: 99.52 Å^2
• Rotatable Bonds: 3