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

• ChemBase ID: 443392
• Molecular Formular: C25H27N3O3
• Molecular Mass: 417.50018
• Monoisotopic Mass: 417.20524174
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC=C)C(=O)NC[C@@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NC[C@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C25H27N3O3/c1-2-10-26-24(30)21-15-28(14-17-6-4-3-5-7-17)16-22(23(21)29)25(31)27-13-20-12-18-8-9-19(20)11-18/h2-9,15-16,18-20H,1,10-14H2,(H,26,30)(H,27,31)/t18-,19+,20-/m1/s1
• InChIKey: BMPAMNIFIVRVFV-HSALFYBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N3-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-4-oxo-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: 1-benzyl-N3-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-4-oxo-N5-(prop-2-en-1-yl)pyridine-3,5-dicarboxamide
• Synonyms: N-allyl-1-benzyl-N'-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.886913
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5385804
• LogD (pH = 7.4): 2.538581
• Log P: 2.538581
• Molar Refractivity: 121.8284 cm^3
• Polarizability: 45.789047 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: 1.59
• LOG S: -6.96
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 8