1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-4-(2-methyl-1H-imidazol-1-yl)butan-1-one

• ChemBase ID: 356515
• Molecular Formular: C16H25N3O3
• Molecular Mass: 307.388
• Monoisotopic Mass: 307.18959168
• SMILES: C12([C@@H](C[C@@H]1O)O)CCN(C(=O)CCCn1c(ncc1)C)CC2
• Canonical SMILES: O[C@@H]1C[C@@H](C21CCN(CC2)C(=O)CCCn1ccnc1C)O
• InChI: InChI=1S/C16H25N3O3/c1-12-17-6-10-18(12)7-2-3-15(22)19-8-4-16(5-9-19)13(20)11-14(16)21/h6,10,13-14,20-21H,2-5,7-9,11H2,1H3/t13-,14+
• InChIKey: LLXWFSZNORYFFM-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-4-(2-methyl-1H-imidazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-4-(2-methylimidazol-1-yl)butan-1-one
• Synonyms: (1R*,3S*)-7-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-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): -2.2834673
• LogD (pH = 7.4): -1.5156245
• Log P: -1.2705576
• Molar Refractivity: 82.4567 cm^3
• Polarizability: 32.032185 Å^3
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.81
• LOG S: -2.06
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 4