5-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 865791
• Molecular Formular: C17H24N4O4
• Molecular Mass: 348.39686
• Monoisotopic Mass: 348.17975527
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)C2CCOCC2)c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]c1=O)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C17H24N4O4/c22-15-14(7-18-17(24)19-15)16(23)21-9-11-1-2-13(21)10-20(8-11)12-3-5-25-6-4-12/h7,11-13H,1-6,8-10H2,(H2,18,19,22,24)/t11-,13+/m0/s1
• InChIKey: ZFHJLRQNQCEBFS-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-{[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.865708
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.635036
• LogD (pH = 7.4): -3.3626068
• Log P: -2.188272
• Molar Refractivity: 90.0062 cm^3
• Polarizability: 34.81755 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.94
• LOG S: -2.54
• Polar Surface Area: 98.5 Å^2
• Rotatable Bonds: 2