7-cyclohexyl-2-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 342047
• Molecular Formular: C22H33N3O2
• Molecular Mass: 371.51632
• Monoisotopic Mass: 371.25727731
• SMILES: C1(=O)C2(CN(Cc3c(c(=O)c(c[nH]3)C)C)CC2)CCCN1C1CCCCC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1[nH]cc(c(=O)c1C)C)C1CCCCC1
• InChI: InChI=1S/C22H33N3O2/c1-16-13-23-19(17(2)20(16)26)14-24-12-10-22(15-24)9-6-11-25(21(22)27)18-7-4-3-5-8-18/h13,18H,3-12,14-15H2,1-2H3,(H,23,26)
• InChIKey: HIBPMSIILBSXNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-cyclohexyl-2-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-cyclohexyl-2-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-cyclohexyl-2-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.837913
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2011451
• LogD (pH = 7.4): 1.5488936
• Log P: 2.6799414
• Molar Refractivity: 109.0473 cm^3
• Polarizability: 41.793575 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.03
• LOG S: -4.5
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3