(1R,2R,4R)-N-[2-(4,5-dimethyl-1H-imidazol-1-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase ID: 668345
• Molecular Formular: C15H21N3O
• Molecular Mass: 259.34674
• Monoisotopic Mass: 259.16846231
• SMILES: n1cn(c(c1C)C)CCNC(=O)[C@H]1[C@H]2C=C[C@@H](C1)C2
• Canonical SMILES: Cc1c(C)ncn1CCNC(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C15H21N3O/c1-10-11(2)18(9-17-10)6-5-16-15(19)14-8-12-3-4-13(14)7-12/h3-4,9,12-14H,5-8H2,1-2H3,(H,16,19)/t12-,13+,14-/m1/s1
• InChIKey: AOLLEVYLULASQK-HZSPNIEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,4R)-N-[2-(4,5-dimethyl-1H-imidazol-1-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC Traditional name: (1R,2R,4R)-N-[2-(4,5-dimethylimidazol-1-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• Synonyms: (1R*,2R*,4R*)-N-[2-(4,5-dimethyl-1H-imidazol-1-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.759304
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.11404999
• LogD (pH = 7.4): 0.68330544
• Log P: 0.84857035
• Molar Refractivity: 76.0571 cm^3
• Polarizability: 28.594826 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.35
• LOG S: -2.25
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4