2-(3-methylbut-2-en-1-yl)-8-({4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 659745
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: n12c(nc(cc1=O)CN1CCC3(CN(C(=O)C3)CC=C(C)C)CC1)cccc2
• Canonical SMILES: CC(=CCN1CC2(CC1=O)CCN(CC2)Cc1cc(=O)n2c(n1)cccc2)C
• InChI: InChI=1S/C22H28N4O2/c1-17(2)6-10-25-16-22(14-21(25)28)7-11-24(12-8-22)15-18-13-20(27)26-9-4-3-5-19(26)23-18/h3-6,9,13H,7-8,10-12,14-16H2,1-2H3
• InChIKey: GDVOIHGBSSCWJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylbut-2-en-1-yl)-8-({4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 2-(3-methylbut-2-en-1-yl)-8-({4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 2-{[2-(3-methyl-2-buten-1-yl)-3-oxo-2,8-diazaspiro[4.5]dec-8-yl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0134834
• LogD (pH = 7.4): 0.70193684
• Log P: 1.2031963
• Molar Refractivity: 113.698 cm^3
• Polarizability: 42.038586 Å^3
• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.75
• LOG S: -4.32
• Polar Surface Area: 57.92 Å^2
• Rotatable Bonds: 4