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

• ChemBase ID: 818874
• Molecular Formular: C19H27N3O
• Molecular Mass: 313.43718
• Monoisotopic Mass: 313.2154125
• SMILES: N1(c2cc(C(=O)NC(C)C)ccn2)C[C@H]2[C@@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: CC(NC(=O)c1ccnc(c1)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1)C
• InChI: InChI=1S/C19H27N3O/c1-12(2)21-19(23)15-7-8-20-18(9-15)22-10-16-13-3-4-14(6-5-13)17(16)11-22/h7-9,12-14,16-17H,3-6,10-11H2,1-2H3,(H,21,23)/t13-,14+,16-,17+
• InChIKey: JIOZQKNEIZEPDV-MDBPOYHNSA-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-(propan-2-yl)pyridine-4-carboxamide
• IUPAC Traditional name: 2-[(1R,2S,6R,7S)-4-azatricyclo[5.2.2.0^2,^6]undecan-4-yl]-N-isopropylpyridine-4-carboxamide
• Synonyms: 2-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.2.0~2,6~]undec-4-yl]-N-isopropylisonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.420006
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9171724
• LogD (pH = 7.4): 2.9764266
• Log P: 2.977241
• Molar Refractivity: 92.9647 cm^3
• Polarizability: 35.154457 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.39
• LOG S: -2.67
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3