2-[8-(pyrimidin-2-yl)-1,8-diazaspiro[4.5]decan-1-yl]acetic acid

• ChemBase ID: 781148
• Molecular Formular: C14H20N4O2
• Molecular Mass: 276.3342
• Monoisotopic Mass: 276.1586259
• SMILES: N1(C2(CCN(c3ncccn3)CC2)CCC1)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCCC21CCN(CC2)c1ncccn1
• InChI: InChI=1S/C14H20N4O2/c19-12(20)11-18-8-1-3-14(18)4-9-17(10-5-14)13-15-6-2-7-16-13/h2,6-7H,1,3-5,8-11H2,(H,19,20)
• InChIKey: PDFCGTFEXGPBCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[8-(pyrimidin-2-yl)-1,8-diazaspiro[4.5]decan-1-yl]acetic acid
• IUPAC Traditional name: [8-(pyrimidin-2-yl)-1,8-diazaspiro[4.5]decan-1-yl]acetic acid
• Synonyms: [8-(2-pyrimidinyl)-1,8-diazaspiro[4.5]dec-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.78805095
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.062833
• LogD (pH = 7.4): -2.0604424
• Log P: -2.0601692
• Molar Refractivity: 76.0632 cm^3
• Polarizability: 28.701912 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.76
• LOG S: -4.79
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3