(1R,3S)-3-(2-aminoethoxy)-7-[1-(2-fluorophenyl)piperidin-4-yl]-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 457830
• Molecular Formular: C21H32FN3O2
• Molecular Mass: 377.4960832
• Monoisotopic Mass: 377.2478555
• SMILES: C12([C@@H](C[C@@H]1OCCN)O)CCN(C1CCN(c3c(F)cccc3)CC1)CC2
• Canonical SMILES: NCCO[C@H]1C[C@H](C21CCN(CC2)C1CCN(CC1)c1ccccc1F)O
• InChI: InChI=1S/C21H32FN3O2/c22-17-3-1-2-4-18(17)25-10-5-16(6-11-25)24-12-7-21(8-13-24)19(26)15-20(21)27-14-9-23/h1-4,16,19-20,26H,5-15,23H2/t19-,20+/m1/s1
• InChIKey: FVKRIVASXGTPNE-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-(2-aminoethoxy)-7-[1-(2-fluorophenyl)piperidin-4-yl]-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-3-(2-aminoethoxy)-7-[1-(2-fluorophenyl)piperidin-4-yl]-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-3-(2-aminoethoxy)-7-[1-(2-fluorophenyl)piperidin-4-yl]-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.681803
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.3518825
• LogD (pH = 7.4): -2.9976032
• Log P: 0.9807994
• Molar Refractivity: 105.807 cm^3
• Polarizability: 40.930023 Å^3
• Polar Surface Area: 61.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.72
• LOG S: -2.41
• Polar Surface Area: 61.96 Å^2
• Rotatable Bonds: 5