8-(2-amino-6-methylpyrimidin-4-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 445385
• Molecular Formular: C14H19N5O3
• Molecular Mass: 305.33236
• Monoisotopic Mass: 305.14878949
• SMILES: n1c(N2CCC3(C(C(=O)O)CC(=O)N3)CC2)cc(nc1N)C
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)c1cc(C)nc(n1)N)C(=O)O
• InChI: InChI=1S/C14H19N5O3/c1-8-6-10(17-13(15)16-8)19-4-2-14(3-5-19)9(12(21)22)7-11(20)18-14/h6,9H,2-5,7H2,1H3,(H,18,20)(H,21,22)(H2,15,16,17)
• InChIKey: VHIALAUFTRBTPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2-amino-6-methylpyrimidin-4-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-(2-amino-6-methylpyrimidin-4-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-(2-amino-6-methylpyrimidin-4-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6447392
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.8695533
• LogD (pH = 7.4): -2.9578662
• Log P: -2.8749077
• Molar Refractivity: 80.3987 cm^3
• Polarizability: 29.535065 Å^3
• Polar Surface Area: 121.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.02
• LOG S: -1.87
• Polar Surface Area: 121.44 Å^2
• Rotatable Bonds: 2