2-(4-{2-azaspiro[4.4]nonan-2-ylmethyl}phenyl)-6-propyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 338181
• Molecular Formular: C22H29N3O
• Molecular Mass: 351.48516
• Monoisotopic Mass: 351.23106256
• SMILES: c1([nH]c(=O)cc(n1)CCC)c1ccc(CN2CC3(CC2)CCCC3)cc1
• Canonical SMILES: CCCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN1CCC2(C1)CCCC2
• InChI: InChI=1S/C22H29N3O/c1-2-5-19-14-20(26)24-21(23-19)18-8-6-17(7-9-18)15-25-13-12-22(16-25)10-3-4-11-22/h6-9,14H,2-5,10-13,15-16H2,1H3,(H,23,24,26)
• InChIKey: LKIWSVMMKDVIHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{2-azaspiro[4.4]nonan-2-ylmethyl}phenyl)-6-propyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-(4-{2-azaspiro[4.4]nonan-2-ylmethyl}phenyl)-6-propyl-3H-pyrimidin-4-one
• Synonyms: 2-[4-(2-azaspiro[4.4]non-2-ylmethyl)phenyl]-6-propylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.954817
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.64264
• LogD (pH = 7.4): 1.9140476
• Log P: 3.1752963
• Molar Refractivity: 107.3175 cm^3
• Polarizability: 40.823467 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.27
• LOG S: -5.41
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5