(1R,2R,6S,7S)-4-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-4-azatricyclo[5.2.1.02,6]decane

• ChemBase ID: 769093
• Molecular Formular: C17H21N3O
• Molecular Mass: 283.36814
• Monoisotopic Mass: 283.16846231
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1C[C@@H]2[C@@H]([C@H]3C[C@@H]2CC3)C1
• Canonical SMILES: c1[nH]nc(c1)c1ccc(o1)CN1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C17H21N3O/c1-2-12-7-11(1)14-9-20(10-15(12)14)8-13-3-4-17(21-13)16-5-6-18-19-16/h3-6,11-12,14-15H,1-2,7-10H2,(H,18,19)/t11-,12+,14-,15+
• InChIKey: OZTRPWUKFSAPBV-CUFDPUGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,6S,7S)-4-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC Traditional name: (1R,2R,6S,7S)-4-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-4-azatricyclo[5.2.1.0^2,^6]decane
• Synonyms: (1R*,2R*,6S*,7S*)-4-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.207471
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.98498446
• LogD (pH = 7.4): 0.0432365
• Log P: 2.4590483
• Molar Refractivity: 81.8987 cm^3
• Polarizability: 32.72797 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: 2.91
• LOG S: -2.74
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 3