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

• ChemBase ID: 473022
• Molecular Formular: C13H24N2O3S
• Molecular Mass: 288.40626
• Monoisotopic Mass: 288.15076364
• SMILES: C12([C@@H](C[C@@H]1OCCN)O)CCN(C(=O)CSC)CC2
• Canonical SMILES: CSCC(=O)N1CCC2(CC1)[C@H](O)C[C@@H]2OCCN
• InChI: InChI=1S/C13H24N2O3S/c1-19-9-12(17)15-5-2-13(3-6-15)10(16)8-11(13)18-7-4-14/h10-11,16H,2-9,14H2,1H3/t10-,11+/m1/s1
• InChIKey: OWKYMDSAIXLDQJ-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,3R)-1-(2-aminoethoxy)-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(methylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-[(1S,3R)-1-(2-aminoethoxy)-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(methylsulfanyl)ethanone
• Synonyms: (1R*,3S*)-3-(2-aminoethoxy)-7-[(methylthio)acetyl]-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.43
• LOG S: -2.25
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 2
• LogD (pH = 5.5): -4.2224197
• LogD (pH = 7.4): -3.2464104
• Log P: -1.2393599
• Molar Refractivity: 76.3924 cm^3
• Polarizability: 30.353413 Å^3
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.681759
• H Acceptors: 4