(1R,3S)-7-(2-ethylpyridine-4-carbonyl)-7-azaspiro[3.5]nonane-1,3-diol

• ChemBase ID: 385286
• Molecular Formular: C16H22N2O3
• Molecular Mass: 290.35748
• Monoisotopic Mass: 290.16304257
• SMILES: C12([C@@H](C[C@@H]1O)O)CCN(C(=O)c1cc(ncc1)CC)CC2
• Canonical SMILES: CCc1nccc(c1)C(=O)N1CCC2(CC1)[C@H](O)C[C@@H]2O
• InChI: InChI=1S/C16H22N2O3/c1-2-12-9-11(3-6-17-12)15(21)18-7-4-16(5-8-18)13(19)10-14(16)20/h3,6,9,13-14,19-20H,2,4-5,7-8,10H2,1H3/t13-,14+
• InChIKey: UPWZDEZDWBHKRF-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-(2-ethylpyridine-4-carbonyl)-7-azaspiro[3.5]nonane-1,3-diol
• IUPAC Traditional name: (1R,3S)-7-(2-ethylpyridine-4-carbonyl)-7-azaspiro[3.5]nonane-1,3-diol
• Synonyms: (1R*,3S*)-7-(2-ethylisonicotinoyl)-7-azaspiro[3.5]nonane-1,3-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.381698
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.24079366
• LogD (pH = 7.4): -0.23079829
• Log P: -0.2306692
• Molar Refractivity: 78.9432 cm^3
• Polarizability: 30.407562 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.55
• LOG S: -2.16
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 2