1-[(1S,3R)-1-(2-aminoethoxy)-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-4-(thiophen-2-yl)butan-1-one

• ChemBase ID: 470311
• Molecular Formular: C18H28N2O3S
• Molecular Mass: 352.49152
• Monoisotopic Mass: 352.18206377
• SMILES: C12([C@@H](C[C@@H]1OCCN)O)CCN(C(=O)CCCc1sccc1)CC2
• Canonical SMILES: NCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)CCCc1cccs1)O
• InChI: InChI=1S/C18H28N2O3S/c19-8-11-23-16-13-15(21)18(16)6-9-20(10-7-18)17(22)5-1-3-14-4-2-12-24-14/h2,4,12,15-16,21H,1,3,5-11,13,19H2/t15-,16+/m1/s1
• InChIKey: PGBAKXKAYJGQPJ-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,3R)-1-(2-aminoethoxy)-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-4-(thiophen-2-yl)butan-1-one
• IUPAC Traditional name: 1-[(1S,3R)-1-(2-aminoethoxy)-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-4-(thiophen-2-yl)butan-1-one
• Synonyms: (1R*,3S*)-3-(2-aminoethoxy)-7-[4-(2-thienyl)butanoyl]-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.681759
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.199636
• LogD (pH = 7.4): -1.2236266
• Log P: 0.783424
• Molar Refractivity: 94.88 cm^3
• Polarizability: 37.370667 Å^3
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.23
• LOG S: -2.82
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 7