(1R,3S)-3-(2-aminoethoxy)-7-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 334453
• Molecular Formular: C20H27FN4O2
• Molecular Mass: 374.4523832
• Monoisotopic Mass: 374.21180434
• SMILES: n1(ncc(c1)CN1CCC2([C@@H](C[C@@H]2OCCN)O)CC1)c1c(F)cccc1
• Canonical SMILES: NCCO[C@H]1C[C@H](C21CCN(CC2)Cc1cnn(c1)c1ccccc1F)O
• InChI: InChI=1S/C20H27FN4O2/c21-16-3-1-2-4-17(16)25-14-15(12-23-25)13-24-8-5-20(6-9-24)18(26)11-19(20)27-10-7-22/h1-4,12,14,18-19,26H,5-11,13,22H2/t18-,19+/m1/s1
• InChIKey: PLMXAQITDWIGDV-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6818
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.646335
• LogD (pH = 7.4): -1.8997662
• Log P: 0.8731647
• Molar Refractivity: 102.8317 cm^3
• Polarizability: 40.22912 Å^3
• Polar Surface Area: 76.54 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: 1.06
• LOG S: -1.83
• Polar Surface Area: 76.54 Å^2
• Rotatable Bonds: 6