(1R,5S)-6-{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}-6-azabicyclo[3.2.1]octane

• ChemBase ID: 606970
• Molecular Formular: C19H21N3O
• Molecular Mass: 307.38954
• Monoisotopic Mass: 307.16846231
• SMILES: c1(c2c(CN3[C@@H]4C[C@H](C3)CCC4)c[nH]n2)oc2c(c1)cccc2
• Canonical SMILES: C1C[C@H]2CN([C@@H](C1)C2)Cc1c[nH]nc1c1cc2c(o1)cccc2
• InChI: InChI=1S/C19H21N3O/c1-2-7-17-14(5-1)9-18(23-17)19-15(10-20-21-19)12-22-11-13-4-3-6-16(22)8-13/h1-2,5,7,9-10,13,16H,3-4,6,8,11-12H2,(H,20,21)/t13-,16+/m1/s1
• InChIKey: ZFQGFUVSOVUMFE-CJNGLKHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-6-{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}-6-azabicyclo[3.2.1]octane
• IUPAC Traditional name: (1R,5S)-6-{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}-6-azabicyclo[3.2.1]octane
• Synonyms: (1R*,5S*)-6-{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}-6-azabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.62164
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.14576249
• LogD (pH = 7.4): 1.2469283
• Log P: 3.5771687
• Molar Refractivity: 90.9241 cm^3
• Polarizability: 37.35811 Å^3
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.15
• LOG S: -3.18
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 3