2-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonane-7-carbonyl]benzonitrile

• ChemBase ID: 710284
• Molecular Formular: C18H22N2O4
• Molecular Mass: 330.37828
• Monoisotopic Mass: 330.15795719
• SMILES: C12([C@@H](C[C@@H]1OCCO)O)CCN(C(=O)c1c(C#N)cccc1)CC2
• Canonical SMILES: OCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1ccccc1C#N)O
• InChI: InChI=1S/C18H22N2O4/c19-12-13-3-1-2-4-14(13)17(23)20-7-5-18(6-8-20)15(22)11-16(18)24-10-9-21/h1-4,15-16,21-22H,5-11H2/t15-,16+/m1/s1
• InChIKey: WBYSNPROUZMHBQ-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.546913
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.03578217
• LogD (pH = 7.4): -0.03578214
• Log P: -0.035782106
• Molar Refractivity: 88.6468 cm^3
• Polarizability: 33.92283 Å^3
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.3
• LOG S: -2.07
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 4