(1R,3S)-3-(2-hydroxyethoxy)-7-(pyridin-4-yl)-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 865504
• Molecular Formular: C15H22N2O3
• Molecular Mass: 278.34678
• Monoisotopic Mass: 278.16304257
• SMILES: C12([C@@H](C[C@@H]1OCCO)O)CCN(CC2)c1ccncc1
• Canonical SMILES: OCCO[C@H]1C[C@H](C21CCN(CC2)c1ccncc1)O
• InChI: InChI=1S/C15H22N2O3/c18-9-10-20-14-11-13(19)15(14)3-7-17(8-4-15)12-1-5-16-6-2-12/h1-2,5-6,13-14,18-19H,3-4,7-11H2/t13-,14+/m1/s1
• InChIKey: QINXXIPGYHPBOY-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-(2-hydroxyethoxy)-7-(pyridin-4-yl)-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-3-(2-hydroxyethoxy)-7-(pyridin-4-yl)-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-3-(2-hydroxyethoxy)-7-(4-pyridinyl)-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.546916
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.28255
• LogD (pH = 7.4): -1.1403271
• Log P: -0.2994993
• Molar Refractivity: 76.3251 cm^3
• Polarizability: 29.471725 Å^3
• Polar Surface Area: 65.82 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: -0.2
• LOG S: -1.06
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 4