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

• ChemBase ID: 326279
• Molecular Formular: C16H24N2O
• Molecular Mass: 260.37456
• Monoisotopic Mass: 260.1888634
• SMILES: n1c(cc(o1)CN1C[C@@H]2[C@@H]([C@H]3C[C@@H]2CC3)C1)C(C)C
• Canonical SMILES: CC(c1noc(c1)CN1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1)C
• InChI: InChI=1S/C16H24N2O/c1-10(2)16-6-13(19-17-16)7-18-8-14-11-3-4-12(5-11)15(14)9-18/h6,10-12,14-15H,3-5,7-9H2,1-2H3/t11-,12+,14-,15+
• InChIKey: QNNYLQLSJTWJPY-CUFDPUGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,6S,7S)-4-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC Traditional name: (1R,2R,6S,7S)-4-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-4-azatricyclo[5.2.1.0^2,^6]decane
• Synonyms: (1R*,2R*,6S*,7S*)-4-[(3-isopropyl-5-isoxazolyl)methyl]-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.44479972
• LogD (pH = 7.4): 1.1018243
• Log P: 2.8009796
• Molar Refractivity: 76.2911 cm^3
• Polarizability: 29.505493 Å^3
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.79
• LOG S: -2.47
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 3