(1R,2R,4R)-N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-N-ethylbicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase ID: 633849
• Molecular Formular: C19H23N3O
• Molecular Mass: 309.40542
• Monoisotopic Mass: 309.18411237
• SMILES: n1c([nH]c2c1cccc2)CCN(C(=O)[C@H]1[C@H]2C=C[C@@H](C1)C2)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H23N3O/c1-2-22(19(23)15-12-13-7-8-14(15)11-13)10-9-18-20-16-5-3-4-6-17(16)21-18/h3-8,13-15H,2,9-12H2,1H3,(H,20,21)/t13-,14+,15-/m1/s1
• InChIKey: PHCHWZZUPNXFNX-QLFBSQMISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,4R)-N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-N-ethylbicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC Traditional name: (1R,2R,4R)-N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-N-ethylbicyclo[2.2.1]hept-5-ene-2-carboxamide
• Synonyms: (1R*,2R*,4R*)-N-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethylbicyclo[2.2.1]hept-5-ene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.805584
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2854779
• LogD (pH = 7.4): 2.5082624
• Log P: 2.5121064
• Molar Refractivity: 91.5702 cm^3
• Polarizability: 36.276073 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.97
• LOG S: -3.99
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5