N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase ID: 603939
• Molecular Formular: C19H26N2O2
• Molecular Mass: 314.42194
• Monoisotopic Mass: 314.19942808
• SMILES: c1(cc(=O)[nH]c(c1)CC)C(=O)NCCC1=CC[C@@H]2C([C@H]1C2)(C)C
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C19H26N2O2/c1-4-15-9-13(10-17(22)21-15)18(23)20-8-7-12-5-6-14-11-16(12)19(14,2)3/h5,9-10,14,16H,4,6-8,11H2,1-3H3,(H,20,23)(H,21,22)/t14-,16-/m0/s1
• InChIKey: MDEFXOWQNKIOHC-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC Traditional name: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-2-ethyl-6-oxo-1H-pyridine-4-carboxamide
• Synonyms: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.938053
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9213707
• LogD (pH = 7.4): 1.9212614
• Log P: 1.9213729
• Molar Refractivity: 94.0972 cm^3
• Polarizability: 35.22884 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.17
• LOG S: -4.2
• Polar Surface Area: 61.96 Å^2
• Rotatable Bonds: 5