2-({9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-7-propyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 822946
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: n12c(nc(cc1=O)CN1CC3(C(=O)N(CCC3)CCC)CC1)c(ccc2)O
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)Cc1cc(=O)n2c(n1)c(O)ccc2
• InChI: InChI=1S/C20H26N4O3/c1-2-8-23-9-4-6-20(19(23)27)7-11-22(14-20)13-15-12-17(26)24-10-3-5-16(25)18(24)21-15/h3,5,10,12,25H,2,4,6-9,11,13-14H2,1H3
• InChIKey: RLIWIWOFHGUPIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-({9-hydroxy-4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 9-hydroxy-2-[(6-oxo-7-propyl-2,7-diazaspiro[4.5]dec-2-yl)methyl]-4H-pyrido[1,2-a]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.574402
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.794822
• LogD (pH = 7.4): -0.034216903
• Log P: 0.7645323
• Molar Refractivity: 105.8716 cm^3
• Polarizability: 39.233875 Å^3
• Polar Surface Area: 76.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.81
• LOG S: -3.45
• Polar Surface Area: 78.15 Å^2
• Rotatable Bonds: 4