8-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 479734
• Molecular Formular: C16H23N5O4
• Molecular Mass: 349.38492
• Monoisotopic Mass: 349.17500424
• SMILES: c12c(n(c(n1)N1CCC3(CC1)OCCCC3O)C)c(=O)[nH]c(=O)n2C
• Canonical SMILES: OC1CCCOC21CCN(CC2)c1nc2c(n1C)c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C16H23N5O4/c1-19-11-12(20(2)15(24)18-13(11)23)17-14(19)21-7-5-16(6-8-21)10(22)4-3-9-25-16/h10,22H,3-9H2,1-2H3,(H,18,23,24)
• InChIKey: RKFHCLAOSMUEFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 8-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-3,7-dimethyl-1H-purine-2,6-dione
• Synonyms: 8-(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.491803
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.3166545
• LogD (pH = 7.4): -0.32007167
• Log P: -0.31661046
• Molar Refractivity: 90.705 cm^3
• Polarizability: 33.623405 Å^3
• Polar Surface Area: 99.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.67
• LOG S: -2.48
• Polar Surface Area: 105.38 Å^2
• Rotatable Bonds: 1