2-ethyl-8-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 541111
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1cnc(nc1)c1ncccc1)CCC2)CC
• Canonical SMILES: CCN1CC2(CCCN(C2)Cc2cnc(nc2)c2ccccn2)CCC1=O
• InChI: InChI=1S/C21H27N5O/c1-2-26-16-21(9-7-19(26)27)8-5-11-25(15-21)14-17-12-23-20(24-13-17)18-6-3-4-10-22-18/h3-4,6,10,12-13H,2,5,7-9,11,14-16H2,1H3
• InChIKey: GWVOCSBWJIDXGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-8-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-ethyl-8-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-ethyl-8-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.6924696
• LogD (pH = 7.4): 1.0975233
• Log P: 1.9470872
• Molar Refractivity: 115.9039 cm^3
• Polarizability: 41.302967 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0
• Log P: 1.63
• LOG S: -3.26