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

• ChemBase ID: 563288
• Molecular Formular: C20H24N4O4
• Molecular Mass: 384.42896
• Monoisotopic Mass: 384.17975527
• SMILES: n12c(nc(cc1=O)CN1CCC3(C(CC(=O)N3C)C(=O)O)CC1)c(ccc2)C
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1cc(=O)n2c(n1)c(C)ccc2)C
• InChI: InChI=1S/C20H24N4O4/c1-13-4-3-7-24-17(26)10-14(21-18(13)24)12-23-8-5-20(6-9-23)15(19(27)28)11-16(25)22(20)2/h3-4,7,10,15H,5-6,8-9,11-12H2,1-2H3,(H,27,28)
• InChIKey: QQFDVOOCNXFKIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8666823
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.104854
• LogD (pH = 7.4): -3.2852259
• Log P: -3.1061504
• Molar Refractivity: 104.9689 cm^3
• Polarizability: 39.16246 Å^3
• Polar Surface Area: 93.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.03
• LOG S: -2.88
• Polar Surface Area: 95.22 Å^2
• Rotatable Bonds: 3