(1R,3S)-3-(2-hydroxyethoxy)-7-[3-(1H-imidazol-2-yl)benzoyl]-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 508708
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: C12([C@@H](C[C@@H]1OCCO)O)CCN(C(=O)c1cc(c3ncc[nH]3)ccc1)CC2
• Canonical SMILES: OCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1cccc(c1)c1ncc[nH]1)O
• InChI: InChI=1S/C20H25N3O4/c24-10-11-27-17-13-16(25)20(17)4-8-23(9-5-20)19(26)15-3-1-2-14(12-15)18-21-6-7-22-18/h1-3,6-7,12,16-17,24-25H,4-5,8-11,13H2,(H,21,22)/t16-,17+/m1/s1
• InChIKey: PGZCIYMJMOLRHK-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-(2-hydroxyethoxy)-7-[3-(1H-imidazol-2-yl)benzoyl]-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-3-(2-hydroxyethoxy)-7-[3-(1H-imidazol-2-yl)benzoyl]-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-3-(2-hydroxyethoxy)-7-[3-(1H-imidazol-2-yl)benzoyl]-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 98.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.618969
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.64989233
• LogD (pH = 7.4): -0.014081742
• Log P: 0.01442193
• Molar Refractivity: 110.9816 cm^3
• Polarizability: 39.146362 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 98.68 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 3
• Log P: -0.57
• LOG S: -2.73