8-(4-amino-5-methylpyrimidin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 539737
• Molecular Formular: C15H23N5O2
• Molecular Mass: 305.37542
• Monoisotopic Mass: 305.185175
• SMILES: n1c(N2CCC3(CN(C(C(=O)O)C3)C)CC2)ncc(c1N)C
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)c1ncc(c(n1)N)C
• InChI: InChI=1S/C15H23N5O2/c1-10-8-17-14(18-12(10)16)20-5-3-15(4-6-20)7-11(13(21)22)19(2)9-15/h8,11H,3-7,9H2,1-2H3,(H,21,22)(H2,16,17,18)
• InChIKey: SJGJVUPGCNTSHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4-amino-5-methylpyrimidin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-(4-amino-5-methylpyrimidin-2-yl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-(4-amino-5-methyl-2-pyrimidinyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.0995176
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.7023268
• LogD (pH = 7.4): -1.6554395
• Log P: -1.5574459
• Molar Refractivity: 85.9175 cm^3
• Polarizability: 31.61219 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: 1.47
• LOG S: -4.75
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 2