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

• ChemBase ID: 343618
• Molecular Formular: C18H25ClN2O4
• Molecular Mass: 368.8551
• Monoisotopic Mass: 368.15028497
• SMILES: C12([C@@H](C[C@@H]1OCCN)O)CCN(C(=O)COc1cc(Cl)ccc1)CC2
• Canonical SMILES: NCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)COc1cccc(c1)Cl)O
• InChI: InChI=1S/C18H25ClN2O4/c19-13-2-1-3-14(10-13)25-12-17(23)21-7-4-18(5-8-21)15(22)11-16(18)24-9-6-20/h1-3,10,15-16,22H,4-9,11-12,20H2/t15-,16+/m1/s1
• InChIKey: LXINCUVTXHESGF-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.676381
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.715046
• LogD (pH = 7.4): -1.7390368
• Log P: 0.26801372
• Molar Refractivity: 94.6791 cm^3
• Polarizability: 37.610355 Å^3
• Polar Surface Area: 85.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.1
• LOG S: -2.83
• Polar Surface Area: 85.02 Å^2
• Rotatable Bonds: 6