(1R,2S,6R,7S)-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-4-azatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 771311
• Molecular Formular: C18H24N2O2
• Molecular Mass: 300.39536
• Monoisotopic Mass: 300.18377802
• SMILES: c1(noc2c1CCCC2)C(=O)N1C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: O=C(c1noc2c1CCCC2)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C18H24N2O2/c21-18(17-13-3-1-2-4-16(13)22-19-17)20-9-14-11-5-6-12(8-7-11)15(14)10-20/h11-12,14-15H,1-10H2/t11-,12+,14-,15+
• InChIKey: HMTFXCWMSWVUTB-CUFDPUGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,6R,7S)-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-4-azatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (1R,2S,6R,7S)-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)-4-azatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (1R*,2R*,6S*,7S*)-4-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-4-azatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9094486
• LogD (pH = 7.4): 2.9094486
• Log P: 2.9094486
• Molar Refractivity: 84.6925 cm^3
• Polarizability: 31.881102 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.39
• LOG S: -3.43
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 1