N3-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-N5-tert-butyl-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 402427
• Molecular Formular: C22H31N3O3
• Molecular Mass: 385.49984
• Monoisotopic Mass: 385.23654187
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NC[C@@H]1[C@H]2C=C[C@H](C2)C1)C(=O)NC(C)(C)C
• Canonical SMILES: CC(n1cc(C(=O)NC[C@H]2C[C@H]3C[C@@H]2C=C3)c(=O)c(c1)C(=O)NC(C)(C)C)C
• InChI: InChI=1S/C22H31N3O3/c1-13(2)25-11-17(19(26)18(12-25)21(28)24-22(3,4)5)20(27)23-10-16-9-14-6-7-15(16)8-14/h6-7,11-16H,8-10H2,1-5H3,(H,23,27)(H,24,28)/t14-,15+,16-/m1/s1
• InChIKey: BYYOJQDALHQMNB-OWCLPIDISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-N5-tert-butyl-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-N5-tert-butyl-1-isopropyl-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-N'-(tert-butyl)-1-isopropyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.957125
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9102
• LogD (pH = 7.4): 1.9102005
• Log P: 1.9102005
• Molar Refractivity: 111.0261 cm^3
• Polarizability: 41.968937 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.32
• LOG S: -6.42
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 5