8-(2-amino-6-methylpyrimidin-4-yl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 836211
• Molecular Formular: C15H23N5O2
• Molecular Mass: 305.37542
• Monoisotopic Mass: 305.185175
• SMILES: n1c(N2CCC3(CN(C(C(=O)O)C3)C)CC2)cc(nc1N)C
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)c1cc(C)nc(n1)N
• InChI: InChI=1S/C15H23N5O2/c1-10-7-12(18-14(16)17-10)20-5-3-15(4-6-20)8-11(13(21)22)19(2)9-15/h7,11H,3-6,8-9H2,1-2H3,(H,21,22)(H2,16,17,18)
• InChIKey: OZNVSGPXJNALBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2-amino-6-methylpyrimidin-4-yl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-(2-amino-6-methylpyrimidin-4-yl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-(2-amino-6-methyl-4-pyrimidinyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2186391
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.7558696
• LogD (pH = 7.4): -2.6137648
• Log P: -1.970928
• Molar Refractivity: 85.4678 cm^3
• Polarizability: 31.610973 Å^3
• Polar Surface Area: 95.58 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: 0.54
• LOG S: -3.96
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 2