(1R,3S)-3-ethoxy-7-(2-hydroxypyridine-3-carbonyl)-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 467450
• Molecular Formular: C16H22N2O4
• Molecular Mass: 306.35688
• Monoisotopic Mass: 306.15795719
• SMILES: C(=O)(c1c(nccc1)O)N1CCC2([C@@H](C[C@@H]2OCC)O)CC1
• Canonical SMILES: CCO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1cccnc1O)O
• InChI: InChI=1S/C16H22N2O4/c1-2-22-13-10-12(19)16(13)5-8-18(9-6-16)15(21)11-4-3-7-17-14(11)20/h3-4,7,12-13,19H,2,5-6,8-10H2,1H3,(H,17,20)/t12-,13+/m1/s1
• InChIKey: LMQBYCUUFUIHDK-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-ethoxy-7-(2-hydroxypyridine-3-carbonyl)-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-3-ethoxy-7-(2-hydroxypyridine-3-carbonyl)-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-3-ethoxy-7-[(2-hydroxy-3-pyridinyl)carbonyl]-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.018006
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8782198
• LogD (pH = 7.4): 0.87722045
• Log P: 0.87825143
• Molar Refractivity: 81.519 cm^3
• Polarizability: 31.19738 Å^3
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.06
• LOG S: -1.84
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 3