4-{[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]methyl}benzonitrile

• ChemBase ID: 507364
• Molecular Formular: C18H24N2O3
• Molecular Mass: 316.39476
• Monoisotopic Mass: 316.17869264
• SMILES: C12([C@@H](C[C@@H]1OCCO)O)CCN(CC2)Cc1ccc(C#N)cc1
• Canonical SMILES: OCCO[C@H]1C[C@H](C21CCN(CC2)Cc1ccc(cc1)C#N)O
• InChI: InChI=1S/C18H24N2O3/c19-12-14-1-3-15(4-2-14)13-20-7-5-18(6-8-20)16(22)11-17(18)23-10-9-21/h1-4,16-17,21-22H,5-11,13H2/t16-,17+/m1/s1
• InChIKey: WIIYHSXXTFBGGD-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]methyl}benzonitrile
• IUPAC Traditional name: 4-{[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]methyl}benzonitrile
• Synonyms: 4-{[(1R*,3S*)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]non-7-yl]methyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.546944
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1911087
• LogD (pH = 7.4): -0.42700022
• Log P: 0.6076222
• Molar Refractivity: 88.3177 cm^3
• Polarizability: 34.414486 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.05
• LOG S: -0.81
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 5