8-(2,5-dimethylpyrimidin-4-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 525775
• Molecular Formular: C15H20N4O3
• Molecular Mass: 304.3443
• Monoisotopic Mass: 304.15354052
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(c1nc(ncc1C)C)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)c1nc(C)ncc1C)C(=O)O
• InChI: InChI=1S/C15H20N4O3/c1-9-8-16-10(2)17-13(9)19-5-3-15(4-6-19)11(14(21)22)7-12(20)18-15/h8,11H,3-7H2,1-2H3,(H,18,20)(H,21,22)
• InChIKey: HIJSBSSNWMYZDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2,5-dimethylpyrimidin-4-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-(2,5-dimethylpyrimidin-4-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-(2,5-dimethyl-4-pyrimidinyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7965865
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6263838
• LogD (pH = 7.4): -2.6869063
• Log P: -1.5661632
• Molar Refractivity: 80.8264 cm^3
• Polarizability: 30.126553 Å^3
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.85
• LOG S: -2.0
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 2