6-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 640092
• Molecular Formular: C14H19N3O5
• Molecular Mass: 309.31776
• Monoisotopic Mass: 309.13247072
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C14H19N3O5/c18-10-2-1-7-22-14(10)3-5-17(6-4-14)12(20)9-8-11(19)16-13(21)15-9/h8,10,18H,1-7H2,(H2,15,16,19,21)
• InChIKey: FPNAFBPAGHUSAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 6-[(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)carbonyl]-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.813886
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.9270465
• LogD (pH = 7.4): -1.9430779
• Log P: -1.9268377
• Molar Refractivity: 76.7588 cm^3
• Polarizability: 29.199024 Å^3
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.42
• LOG S: -1.55
• Polar Surface Area: 115.49 Å^2
• Rotatable Bonds: 1