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

• ChemBase ID: 349265
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: n12c(nc(cc1=O)CN1CC3(C(=O)N(C(C)C)CCC3)CC1)c(ccc2)O
• Canonical SMILES: CC(N1CCCC2(C1=O)CCN(C2)Cc1cc(=O)n2c(n1)c(O)ccc2)C
• InChI: InChI=1S/C20H26N4O3/c1-14(2)23-9-4-6-20(19(23)27)7-10-22(13-20)12-15-11-17(26)24-8-3-5-16(25)18(24)21-15/h3,5,8,11,14,25H,4,6-7,9-10,12-13H2,1-2H3
• InChIKey: XOFVBVFCUQKIIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.570394
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8714362
• LogD (pH = 7.4): -0.10784309
• Log P: 0.66623074
• Molar Refractivity: 105.7664 cm^3
• Polarizability: 39.233875 Å^3
• Polar Surface Area: 76.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.62
• LOG S: -3.28
• Polar Surface Area: 78.15 Å^2
• Rotatable Bonds: 3