(1R,2S,6R,7S)-4-(5-propyl-1,2-oxazole-4-carbonyl)-4-azatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 500488
• Molecular Formular: C17H24N2O2
• Molecular Mass: 288.38466
• Monoisotopic Mass: 288.18377802
• SMILES: N1(C(=O)c2c(onc2)CCC)C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: CCCc1oncc1C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C17H24N2O2/c1-2-3-16-13(8-18-21-16)17(20)19-9-14-11-4-5-12(7-6-11)15(14)10-19/h8,11-12,14-15H,2-7,9-10H2,1H3/t11-,12+,14-,15+
• InChIKey: JQGHGCQTRSYKAG-CUFDPUGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,6R,7S)-4-(5-propyl-1,2-oxazole-4-carbonyl)-4-azatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (1R,2S,6R,7S)-4-(5-propyl-1,2-oxazole-4-carbonyl)-4-azatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (1R*,2R*,6S*,7S*)-4-[(5-propyl-4-isoxazolyl)carbonyl]-4-azatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4739025
• LogD (pH = 7.4): 2.473903
• Log P: 2.473903
• Molar Refractivity: 81.8255 cm^3
• Polarizability: 30.838804 Å^3
• Polar Surface Area: 46.34 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: 2.22
• LOG S: -3.2
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 3