1-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one

• ChemBase ID: 511847
• Molecular Formular: C19H29N3O4
• Molecular Mass: 363.45126
• Monoisotopic Mass: 363.21580642
• SMILES: C12([C@@H](C[C@@H]1OCC)O)CCN(C(=O)CCc1c(nc(nc1C)O)C)CC2
• Canonical SMILES: CCO[C@H]1C[C@H](C21CCN(CC2)C(=O)CCc1c(C)nc(nc1C)O)O
• InChI: InChI=1S/C19H29N3O4/c1-4-26-16-11-15(23)19(16)7-9-22(10-8-19)17(24)6-5-14-12(2)20-18(25)21-13(14)3/h15-16,23H,4-11H2,1-3H3,(H,20,21,25)/t15-,16+/m1/s1
• InChIKey: KNQQNEBFJXUYLM-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one
• IUPAC Traditional name: 1-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propan-1-one
• Synonyms: (1R*,3S*)-3-ethoxy-7-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.345238
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.29420948
• LogD (pH = 7.4): 0.29421583
• Log P: 0.2942164
• Molar Refractivity: 97.8081 cm^3
• Polarizability: 37.72835 Å^3
• Polar Surface Area: 95.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.8
• LOG S: -2.48
• Polar Surface Area: 95.78 Å^2
• Rotatable Bonds: 5