8-({9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 777326
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 372.17975527
• SMILES: n12c(nc(cc1=O)CN1CCC3(CN(C(C(=O)O)C3)C)CC1)c(ccc2)O
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)Cc1cc(=O)n2c(n1)c(O)ccc2
• InChI: InChI=1S/C19H24N4O4/c1-21-12-19(10-14(21)18(26)27)4-7-22(8-5-19)11-13-9-16(25)23-6-2-3-15(24)17(23)20-13/h2-3,6,9,14,24H,4-5,7-8,10-12H2,1H3,(H,26,27)
• InChIKey: IOKZNRWBMZPKJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-({9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-({9-hydroxy-4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-[(9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.6487478
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.6597977
• LogD (pH = 7.4): -2.9632468
• Log P: -2.6270788
• Molar Refractivity: 102.7516 cm^3
• Polarizability: 38.248367 Å^3
• Polar Surface Area: 96.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.5
• LOG S: -4.41
• Polar Surface Area: 98.38 Å^2
• Rotatable Bonds: 3