(1R,3S)-7-(6-methylpyridine-2-carbonyl)-7-azaspiro[3.5]nonane-1,3-diol

• ChemBase ID: 481482
• Molecular Formular: C15H20N2O3
• Molecular Mass: 276.3309
• Monoisotopic Mass: 276.14739251
• SMILES: C12([C@@H](C[C@@H]1O)O)CCN(C(=O)c1nc(ccc1)C)CC2
• Canonical SMILES: O[C@@H]1C[C@@H](C21CCN(CC2)C(=O)c1cccc(n1)C)O
• InChI: InChI=1S/C15H20N2O3/c1-10-3-2-4-11(16-10)14(20)17-7-5-15(6-8-17)12(18)9-13(15)19/h2-4,12-13,18-19H,5-9H2,1H3/t12-,13+
• InChIKey: WPUVKFAIFMZICQ-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-(6-methylpyridine-2-carbonyl)-7-azaspiro[3.5]nonane-1,3-diol
• IUPAC Traditional name: (1R,3S)-7-(6-methylpyridine-2-carbonyl)-7-azaspiro[3.5]nonane-1,3-diol
• Synonyms: (1R*,3S*)-7-[(6-methyl-2-pyridinyl)carbonyl]-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): -0.54544264
• LogD (pH = 7.4): -0.54535586
• Log P: -0.5453547
• Molar Refractivity: 73.9443 cm^3
• Polarizability: 28.579311 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.7
• LOG S: -1.93
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 1