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

• ChemBase ID: 474624
• Molecular Formular: C13H17N5O3
• Molecular Mass: 291.30578
• Monoisotopic Mass: 291.13313943
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(c1nc(ccn1)N)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)c1nccc(n1)N)C(=O)O
• InChI: InChI=1S/C13H17N5O3/c14-9-1-4-15-12(16-9)18-5-2-13(3-6-18)8(11(20)21)7-10(19)17-13/h1,4,8H,2-3,5-7H2,(H,17,19)(H,20,21)(H2,14,15,16)
• InChIKey: RTUSSLJPTQZWLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.649706
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.5399344
• LogD (pH = 7.4): -2.9626033
• Log P: -2.5253596
• Molar Refractivity: 75.8072 cm^3
• Polarizability: 27.785173 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: -0.33
• LOG S: -2.35
• Polar Surface Area: 121.44 Å^2
• Rotatable Bonds: 2