8-(3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 649821
• Molecular Formular: C16H20N6O5
• Molecular Mass: 376.3672
• Monoisotopic Mass: 376.14951777
• SMILES: c12c(n(c(n1)N1CCC3(C(C(=O)O)CC(=O)N3)CC1)C)c(=O)[nH]c(=O)n2C
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)c1nc2c(n1C)c(=O)[nH]c(=O)n2C)C(=O)O
• InChI: InChI=1S/C16H20N6O5/c1-20-10-11(21(2)15(27)18-12(10)24)17-14(20)22-5-3-16(4-6-22)8(13(25)26)7-9(23)19-16/h8H,3-7H2,1-2H3,(H,19,23)(H,25,26)(H,18,24,27)
• InChIKey: CDYFNCMXFHJQIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-(3,7-dimethyl-2,6-dioxo-1H-purin-8-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-(3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.814984
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.1053767
• LogD (pH = 7.4): -4.6764913
• Log P: -1.4175798
• Molar Refractivity: 92.5328 cm^3
• Polarizability: 34.173584 Å^3
• Polar Surface Area: 136.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -2.34
• LOG S: -1.26
• Polar Surface Area: 142.32 Å^2
• Rotatable Bonds: 2