(1R,3S)-3-(2-hydroxyethoxy)-7-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 851353
• Molecular Formular: C15H25N3O5
• Molecular Mass: 327.3761
• Monoisotopic Mass: 327.17942092
• SMILES: n1c(noc1COC)CN1CCC2([C@@H](C[C@@H]2OCCO)O)CC1
• Canonical SMILES: COCc1onc(n1)CN1CCC2(CC1)[C@H](O)C[C@@H]2OCCO
• InChI: InChI=1S/C15H25N3O5/c1-21-10-14-16-13(17-23-14)9-18-4-2-15(3-5-18)11(20)8-12(15)22-7-6-19/h11-12,19-20H,2-10H2,1H3/t11-,12+/m1/s1
• InChIKey: LMFYVYQMRXZQSJ-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-(2-hydroxyethoxy)-7-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-3-(2-hydroxyethoxy)-7-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-3-(2-hydroxyethoxy)-7-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.546944
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.6191059
• LogD (pH = 7.4): -0.99849
• Log P: -0.98053193
• Molar Refractivity: 83.617 cm^3
• Polarizability: 32.190594 Å^3
• Polar Surface Area: 101.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: -1.28
• LOG S: 0.48
• Polar Surface Area: 101.08 Å^2
• Rotatable Bonds: 7