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

• ChemBase ID: 487233
• Molecular Formular: C20H30N2O4
• Molecular Mass: 362.4632
• Monoisotopic Mass: 362.22055745
• SMILES: C12([C@@H](C[C@@H]1OCCN)O)CCN(C(=O)Cc1ccc(cc1)OCC)CC2
• Canonical SMILES: NCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)Cc1ccc(cc1)OCC)O
• InChI: InChI=1S/C20H30N2O4/c1-2-25-16-5-3-15(4-6-16)13-19(24)22-10-7-20(8-11-22)17(23)14-18(20)26-12-9-21/h3-6,17-18,23H,2,7-14,21H2,1H3/t17-,18+/m1/s1
• InChIKey: FATYZBFCWSNODY-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,3R)-1-(2-aminoethoxy)-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(4-ethoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-[(1S,3R)-1-(2-aminoethoxy)-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(4-ethoxyphenyl)ethanone
• Synonyms: (1R*,3S*)-3-(2-aminoethoxy)-7-[(4-ethoxyphenyl)acetyl]-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.681759
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.802518
• LogD (pH = 7.4): -1.8265085
• Log P: 0.18054198
• Molar Refractivity: 99.8459 cm^3
• Polarizability: 39.3798 Å^3
• Polar Surface Area: 85.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.09
• LOG S: -2.77
• Polar Surface Area: 85.02 Å^2
• Rotatable Bonds: 7