1-benzyl-N3-cyclopropyl-N5-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 466493
• Molecular Formular: C28H33N3O3
• Molecular Mass: 459.57992
• Monoisotopic Mass: 459.25219193
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCCC1=CC[C@@H]2C([C@H]1C2)(C)C)C(=O)NC1CC1
• Canonical SMILES: O=C(c1cn(Cc2ccccc2)cc(c1=O)C(=O)NC1CC1)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C28H33N3O3/c1-28(2)20-9-8-19(24(28)14-20)12-13-29-26(33)22-16-31(15-18-6-4-3-5-7-18)17-23(25(22)32)27(34)30-21-10-11-21/h3-8,16-17,20-21,24H,9-15H2,1-2H3,(H,29,33)(H,30,34)/t20-,24-/m0/s1
• InChIKey: DYNDOBCODKFFRN-RDPSFJRHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N3-cyclopropyl-N5-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: 1-benzyl-N3-cyclopropyl-N5-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-4-oxopyridine-3,5-dicarboxamide
• Synonyms: 1-benzyl-N-cyclopropyl-N'-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.89786
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1829185
• LogD (pH = 7.4): 3.1829188
• Log P: 3.1829188
• Molar Refractivity: 133.312 cm^3
• Polarizability: 50.826702 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.74
• LOG S: -8.1
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 8