(1R,3S)-7-(1H-imidazol-2-ylmethyl)-7-azaspiro[3.5]nonane-1,3-diol

• ChemBase ID: 392111
• Molecular Formular: C12H19N3O2
• Molecular Mass: 237.29816
• Monoisotopic Mass: 237.14772686
• SMILES: C12([C@@H](C[C@@H]1O)O)CCN(Cc1ncc[nH]1)CC2
• Canonical SMILES: O[C@@H]1C[C@@H](C21CCN(CC2)Cc1ncc[nH]1)O
• InChI: InChI=1S/C12H19N3O2/c16-9-7-10(17)12(9)1-5-15(6-2-12)8-11-13-3-4-14-11/h3-4,9-10,16-17H,1-2,5-8H2,(H,13,14)/t9-,10+
• InChIKey: AAUMWLBULOADGP-AOOOYVTPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-(1H-imidazol-2-ylmethyl)-7-azaspiro[3.5]nonane-1,3-diol
• IUPAC Traditional name: (1R,3S)-7-(1H-imidazol-2-ylmethyl)-7-azaspiro[3.5]nonane-1,3-diol
• Synonyms: (1R*,3S*)-7-(1H-imidazol-2-ylmethyl)-7-azaspiro[3.5]nonane-1,3-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.611062
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.4826353
• LogD (pH = 7.4): -1.3563596
• Log P: -1.246802
• Molar Refractivity: 63.8344 cm^3
• Polarizability: 25.040289 Å^3
• Polar Surface Area: 72.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.24
• LOG S: 0.62
• Polar Surface Area: 72.38 Å^2
• Rotatable Bonds: 2