(1R,3S)-3-(2-hydroxyethoxy)-7-{[4-(1H-imidazol-1-yl)phenyl]methyl}-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 400195
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: C12([C@@H](C[C@@H]1OCCO)O)CCN(CC2)Cc1ccc(n2cncc2)cc1
• Canonical SMILES: OCCO[C@H]1C[C@H](C21CCN(CC2)Cc1ccc(cc1)n1cncc1)O
• InChI: InChI=1S/C20H27N3O3/c24-11-12-26-19-13-18(25)20(19)5-8-22(9-6-20)14-16-1-3-17(4-2-16)23-10-7-21-15-23/h1-4,7,10,15,18-19,24-25H,5-6,8-9,11-14H2/t18-,19+/m1/s1
• InChIKey: CCFGWNRSHIMCCI-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-(2-hydroxyethoxy)-7-{[4-(1H-imidazol-1-yl)phenyl]methyl}-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-3-(2-hydroxyethoxy)-7-{[4-(imidazol-1-yl)phenyl]methyl}-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-3-(2-hydroxyethoxy)-7-[4-(1H-imidazol-1-yl)benzyl]-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.546945
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.1130223
• LogD (pH = 7.4): -1.065785
• Log P: 0.5146905
• Molar Refractivity: 110.5445 cm^3
• Polarizability: 39.665703 Å^3
• Polar Surface Area: 70.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.37
• LOG S: -1.11
• Polar Surface Area: 70.75 Å^2
• Rotatable Bonds: 6