1-[(1S,3R)-1-(2-aminoethoxy)-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-methanesulfonylpropan-1-one

• ChemBase ID: 555223
• Molecular Formular: C14H26N2O5S
• Molecular Mass: 334.43164
• Monoisotopic Mass: 334.15624294
• SMILES: C12([C@@H](C[C@@H]1OCCN)O)CCN(C(=O)CCS(=O)(=O)C)CC2
• Canonical SMILES: NCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)CCS(=O)(=O)C)O
• InChI: InChI=1S/C14H26N2O5S/c1-22(19,20)9-2-13(18)16-6-3-14(4-7-16)11(17)10-12(14)21-8-5-15/h11-12,17H,2-10,15H2,1H3/t11-,12+/m1/s1
• InChIKey: OTJWJTRHUDSXBD-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,3R)-1-(2-aminoethoxy)-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-methanesulfonylpropan-1-one
• IUPAC Traditional name: 1-[(1S,3R)-1-(2-aminoethoxy)-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-methanesulfonylpropan-1-one
• Synonyms: (1R*,3S*)-3-(2-aminoethoxy)-7-[3-(methylsulfonyl)propanoyl]-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.681759
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -6.0464354
• LogD (pH = 7.4): -5.070426
• Log P: -3.0633752
• Molar Refractivity: 82.5025 cm^3
• Polarizability: 33.38011 Å^3
• Polar Surface Area: 109.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.94
• LOG S: -1.29
• Polar Surface Area: 109.93 Å^2
• Rotatable Bonds: 6