2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-methylpyridine-3-carboxamide

• ChemBase ID: 817348
• Molecular Formular: C16H21N3O
• Molecular Mass: 271.35744
• Monoisotopic Mass: 271.16846231
• SMILES: N1(c2c(C(=O)NC)cccn2)C[C@H]2[C@@H](C1)[C@@H]1C[C@H]2CC1
• Canonical SMILES: CNC(=O)c1cccnc1N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C16H21N3O/c1-17-16(20)12-3-2-6-18-15(12)19-8-13-10-4-5-11(7-10)14(13)9-19/h2-3,6,10-11,13-14H,4-5,7-9H2,1H3,(H,17,20)/t10-,11+,13-,14+
• InChIKey: JQHLGBKMGJCFHX-WVKUQDAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-N-methylpyridine-3-carboxamide
• IUPAC Traditional name: 2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-N-methylpyridine-3-carboxamide
• Synonyms: 2-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl]-N-methylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.110604
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6140177
• LogD (pH = 7.4): 1.757094
• Log P: 1.7592893
• Molar Refractivity: 79.1963 cm^3
• Polarizability: 29.633415 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.98
• LOG S: -2.87
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 2