(1R,2S,6R,7S)-4-[2-(1H-imidazol-2-yl)benzoyl]-4-azatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 861813
• Molecular Formular: C20H23N3O
• Molecular Mass: 321.41612
• Monoisotopic Mass: 321.18411237
• SMILES: N1(C(=O)c2c(c3ncc[nH]3)cccc2)C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: O=C(c1ccccc1c1ncc[nH]1)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C20H23N3O/c24-20(16-4-2-1-3-15(16)19-21-9-10-22-19)23-11-17-13-5-6-14(8-7-13)18(17)12-23/h1-4,9-10,13-14,17-18H,5-8,11-12H2,(H,21,22)/t13-,14+,17-,18+
• InChIKey: ZIQJRUZKPREJDW-MHGIMSBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,6R,7S)-4-[2-(1H-imidazol-2-yl)benzoyl]-4-azatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (1R,2S,6R,7S)-4-[2-(1H-imidazol-2-yl)benzoyl]-4-azatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (1R*,2R*,6S*,7S*)-4-[2-(1H-imidazol-2-yl)benzoyl]-4-azatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.21
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2
• H Acceptors: 2
• H Donor: 1
• Log P: 1.95

JChem

• Molar Refractivity: 104.1652 cm^3
• Polarizability: 36.47728 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 12.354507
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.283377
• LogD (pH = 7.4): 2.830065
• Log P: 2.8490052