(1R,3S)-3-(2-aminoethoxy)-7-{[5-(2-fluorophenyl)furan-2-yl]methyl}-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 672292
• Molecular Formular: C21H27FN2O3
• Molecular Mass: 374.4490832
• Monoisotopic Mass: 374.20057095
• SMILES: C12([C@@H](C[C@@H]1OCCN)O)CCN(Cc1oc(c3c(F)cccc3)cc1)CC2
• Canonical SMILES: NCCO[C@H]1C[C@H](C21CCN(CC2)Cc1ccc(o1)c1ccccc1F)O
• InChI: InChI=1S/C21H27FN2O3/c22-17-4-2-1-3-16(17)18-6-5-15(27-18)14-24-10-7-21(8-11-24)19(25)13-20(21)26-12-9-23/h1-6,19-20,25H,7-14,23H2/t19-,20+/m1/s1
• InChIKey: YXTOUJFZGHPBDV-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-(2-aminoethoxy)-7-{[5-(2-fluorophenyl)furan-2-yl]methyl}-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-3-(2-aminoethoxy)-7-{[5-(2-fluorophenyl)furan-2-yl]methyl}-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-3-(2-aminoethoxy)-7-{[5-(2-fluorophenyl)-2-furyl]methyl}-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.681801
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.5263343
• LogD (pH = 7.4): -1.8204311
• Log P: 1.4148194
• Molar Refractivity: 101.8746 cm^3
• Polarizability: 40.95997 Å^3
• Polar Surface Area: 71.86 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: 2.33
• LOG S: -2.91
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 6