5-{2-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 610762
• Molecular Formular: C16H23N3O5
• Molecular Mass: 337.37092
• Monoisotopic Mass: 337.16377085
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CCC2([C@@H](C[C@@H]2OCC)O)CC1
• Canonical SMILES: CCO[C@H]1C[C@H](C21CCN(CC2)C(=O)Cc1c[nH]c(=O)[nH]c1=O)O
• InChI: InChI=1S/C16H23N3O5/c1-2-24-12-8-11(20)16(12)3-5-19(6-4-16)13(21)7-10-9-17-15(23)18-14(10)22/h9,11-12,20H,2-8H2,1H3,(H2,17,18,22,23)/t11-,12+/m1/s1
• InChIKey: JAKHJCKICGWPKE-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-{2-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-oxoethyl}-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-{2-[(1S*,3R*)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]non-7-yl]-2-oxoethyl}-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.673491
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.8112395
• LogD (pH = 7.4): -1.8134918
• Log P: -1.8112106
• Molar Refractivity: 84.6601 cm^3
• Polarizability: 32.843136 Å^3
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.32
• LOG S: -2.7
• Polar Surface Area: 115.49 Å^2
• Rotatable Bonds: 4