(1R,2S,4R)-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase ID: 514056
• Molecular Formular: C17H19N3O
• Molecular Mass: 281.35226
• Monoisotopic Mass: 281.15281224
• SMILES: c12n(c(cn1)CNC(=O)[C@@H]1[C@H]3C=C[C@@H](C1)C3)cccc2C
• Canonical SMILES: Cc1cccn2c1ncc2CNC(=O)[C@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C17H19N3O/c1-11-3-2-6-20-14(9-18-16(11)20)10-19-17(21)15-8-12-4-5-13(15)7-12/h2-6,9,12-13,15H,7-8,10H2,1H3,(H,19,21)/t12-,13+,15+/m1/s1
• InChIKey: BNYIMWRJYIWTDP-IPYPFGDCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,4R)-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC Traditional name: (1R,2S,4R)-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
• Synonyms: (1R*,2S*,4R*)-N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.443081
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7921845
• LogD (pH = 7.4): 1.510828
• Log P: 1.5549111
• Molar Refractivity: 83.7851 cm^3
• Polarizability: 31.12839 Å^3
• Polar Surface Area: 46.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.93
• LOG S: -2.9
• Polar Surface Area: 46.4 Å^2
• Rotatable Bonds: 3