(1R,3S)-3-(2-aminoethoxy)-7-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 501664
• Molecular Formular: C20H27FN4O2
• Molecular Mass: 374.4523832
• Monoisotopic Mass: 374.21180434
• SMILES: C12([C@@H](C[C@@H]1OCCN)O)CCN(Cc1c(n3nccc3)ccc(c1)F)CC2
• Canonical SMILES: NCCO[C@H]1C[C@H](C21CCN(CC2)Cc1cc(F)ccc1n1cccn1)O
• InChI: InChI=1S/C20H27FN4O2/c21-16-2-3-17(25-8-1-7-23-25)15(12-16)14-24-9-4-20(5-10-24)18(26)13-19(20)27-11-6-22/h1-3,7-8,12,18-19,26H,4-6,9-11,13-14,22H2/t18-,19+/m1/s1
• InChIKey: YHNRLRAHULZTFZ-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-(2-aminoethoxy)-7-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-3-(2-aminoethoxy)-7-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-3-(2-aminoethoxy)-7-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6818
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.8712482
• LogD (pH = 7.4): -2.1268687
• Log P: 0.8731647
• Molar Refractivity: 102.8317 cm^3
• Polarizability: 40.22223 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: 0.7
• LOG S: -1.52
• Polar Surface Area: 76.54 Å^2
• Rotatable Bonds: 6