3-[(2-aminopyridin-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 691589
• Molecular Formular: C13H17N5O2
• Molecular Mass: 275.30638
• Monoisotopic Mass: 275.13822481
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1cc(ncc1)N
• Canonical SMILES: Nc1nccc(c1)CN1C(=O)NC2(C1=O)CCNCC2
• InChI: InChI=1S/C13H17N5O2/c14-10-7-9(1-4-16-10)8-18-11(19)13(17-12(18)20)2-5-15-6-3-13/h1,4,7,15H,2-3,5-6,8H2,(H2,14,16)(H,17,20)
• InChIKey: DWPQWSKXXDYBDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-aminopyridin-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-[(2-aminopyridin-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-[(2-amino-4-pyridinyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 11.318962
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -5.3638425
• LogD (pH = 7.4): -3.6845982
• Log P: -1.3417823
• Molar Refractivity: 73.6086 cm^3
• Polarizability: 27.830587 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 3
• Log P: -0.41
• LOG S: -2.17