9-(6-methyl-4-oxo-1,4-dihydropyridine-3-carbonyl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 570322
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)Cc3ncccc3)CC2)c(=O)cc([nH]c1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccn1)CCN(CC2)C(=O)c1c[nH]c(cc1=O)C
• InChI: InChI=1S/C22H26N4O3/c1-16-12-19(27)18(13-24-16)21(29)25-10-7-22(8-11-25)6-5-20(28)26(15-22)14-17-4-2-3-9-23-17/h2-4,9,12-13H,5-8,10-11,14-15H2,1H3,(H,24,27)
• InChIKey: JBRIOJVWABLIHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(6-methyl-4-oxo-1,4-dihydropyridine-3-carbonyl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(6-methyl-4-oxo-1H-pyridine-3-carbonyl)-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(6-methyl-4-oxo-1,4-dihydropyridin-3-yl)carbonyl]-2-(pyridin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.123723
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.15860604
• LogD (pH = 7.4): 0.17605753
• Log P: 0.1762929
• Molar Refractivity: 110.221 cm^3
• Polarizability: 41.706512 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.94
• LOG S: -1.28
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 3