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

• ChemBase ID: 574889
• Molecular Formular: C25H29N3O3
• Molecular Mass: 419.51606
• Monoisotopic Mass: 419.2208918
• SMILES: c1(c(=O)c(cn(c1)CCCc1ccccc1)C(=O)NC)C(=O)NC[C@@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: CNC(=O)c1cn(CCCc2ccccc2)cc(c1=O)C(=O)NC[C@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C25H29N3O3/c1-26-24(30)21-15-28(11-5-8-17-6-3-2-4-7-17)16-22(23(21)29)25(31)27-14-20-13-18-9-10-19(20)12-18/h2-4,6-7,9-10,15-16,18-20H,5,8,11-14H2,1H3,(H,26,30)(H,27,31)/t18-,19+,20-/m1/s1
• InChIKey: IPMWRENQGCDWLT-HSALFYBXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.005469
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5405605
• LogD (pH = 7.4): 2.540561
• Log P: 2.540561
• Molar Refractivity: 122.0217 cm^3
• Polarizability: 45.957424 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: 1.72
• LOG S: -7.24
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 8