1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(2-ethyl-1H-imidazol-1-yl)ethan-1-one

• ChemBase ID: 602622
• Molecular Formular: C15H23N3O3
• Molecular Mass: 293.36142
• Monoisotopic Mass: 293.17394161
• SMILES: C12([C@H](C[C@H]1O)O)CCN(C(=O)Cn1c(ncc1)CC)CC2
• Canonical SMILES: CCc1nccn1CC(=O)N1CCC2(CC1)[C@H](O)C[C@@H]2O
• InChI: InChI=1S/C15H23N3O3/c1-2-13-16-5-8-18(13)10-14(21)17-6-3-15(4-7-17)11(19)9-12(15)20/h5,8,11-12,19-20H,2-4,6-7,9-10H2,1H3/t11-,12+
• InChIKey: ZFCSXNKZASHMTJ-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(2-ethyl-1H-imidazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(2-ethylimidazol-1-yl)ethanone
• Synonyms: (1R*,3S*)-7-[(2-ethyl-1H-imidazol-1-yl)acetyl]-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): -2.0781422
• LogD (pH = 7.4): -1.2709547
• Log P: -1.0956957
• Molar Refractivity: 77.6292 cm^3
• Polarizability: 30.198404 Å^3
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.67
• LOG S: -2.08
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 3