2-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-N-methylpyridine-3-carboxamide

• ChemBase ID: 374405
• Molecular Formular: C17H23N3O
• Molecular Mass: 285.38402
• Monoisotopic Mass: 285.18411237
• SMILES: N1(c2c(C(=O)NC)cccn2)C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: CNC(=O)c1cccnc1N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C17H23N3O/c1-18-17(21)13-3-2-8-19-16(13)20-9-14-11-4-5-12(7-6-11)15(14)10-20/h2-3,8,11-12,14-15H,4-7,9-10H2,1H3,(H,18,21)/t11-,12+,14-,15+
• InChIKey: LOPQWIPXRQUTOA-CUFDPUGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]-N-methylpyridine-3-carboxamide
• IUPAC Traditional name: 2-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]-N-methylpyridine-3-carboxamide
• Synonyms: 2-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-yl]-N-methylnicotinamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.110604
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0585864
• LogD (pH = 7.4): 2.2016628
• Log P: 2.203858
• Molar Refractivity: 83.7973 cm^3
• Polarizability: 31.47364 Å^3
• Polar Surface Area: 45.23 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 2
• H Donor: 1
• Log P: 2.55
• LOG S: -3.46
• Polar Surface Area: 45.23 Å^2