(1R,2S,6R,7S)-N-(2-methylphenyl)-4-azatricyclo[5.2.2.02,6]undecane-4-carboxamide

• ChemBase ID: 777889
• Molecular Formular: C18H24N2O
• Molecular Mass: 284.39596
• Monoisotopic Mass: 284.1888634
• SMILES: N1(C(=O)Nc2c(C)cccc2)C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1)Nc1ccccc1C
• InChI: InChI=1S/C18H24N2O/c1-12-4-2-3-5-17(12)19-18(21)20-10-15-13-6-7-14(9-8-13)16(15)11-20/h2-5,13-16H,6-11H2,1H3,(H,19,21)/t13-,14+,15-,16+
• InChIKey: GRXHBBYJCINIBR-GEEKYZPCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,6R,7S)-N-(2-methylphenyl)-4-azatricyclo[5.2.2.0^2,^6]undecane-4-carboxamide
• IUPAC Traditional name: (1R,2S,6R,7S)-N-(2-methylphenyl)-4-azatricyclo[5.2.2.0^2,^6]undecane-4-carboxamide
• Synonyms: (1R*,2R*,6S*,7S*)-N-(2-methylphenyl)-4-azatricyclo[5.2.2.0~2,6~]undecane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.605512
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.509651
• LogD (pH = 7.4): 3.5096507
• Log P: 3.509651
• Molar Refractivity: 85.6113 cm^3
• Polarizability: 32.497673 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 3.77
• LOG S: -4.49
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1