(1R,4S)-2-[2-(4-ethylphenyl)pyridine-3-carbonyl]-2-azabicyclo[2.2.1]heptane

• ChemBase ID: 505522
• Molecular Formular: C20H22N2O
• Molecular Mass: 306.40148
• Monoisotopic Mass: 306.17321333
• SMILES: N1(C(=O)c2c(nccc2)c2ccc(cc2)CC)[C@H]2C[C@@H](C1)CC2
• Canonical SMILES: CCc1ccc(cc1)c1ncccc1C(=O)N1C[C@@H]2C[C@H]1CC2
• InChI: InChI=1S/C20H22N2O/c1-2-14-5-8-16(9-6-14)19-18(4-3-11-21-19)20(23)22-13-15-7-10-17(22)12-15/h3-6,8-9,11,15,17H,2,7,10,12-13H2,1H3/t15-,17+/m0/s1
• InChIKey: DWFLEZOJRKSDQO-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4S)-2-[2-(4-ethylphenyl)pyridine-3-carbonyl]-2-azabicyclo[2.2.1]heptane
• IUPAC Traditional name: (1R,4S)-2-[2-(4-ethylphenyl)pyridine-3-carbonyl]-2-azabicyclo[2.2.1]heptane
• Synonyms: (1R*,4S*)-2-{[2-(4-ethylphenyl)pyridin-3-yl]carbonyl}-2-azabicyclo[2.2.1]heptane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.84282
• LogD (pH = 7.4): 3.8461618
• Log P: 3.8462048
• Molar Refractivity: 91.7315 cm^3
• Polarizability: 36.454796 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.72
• LOG S: -3.76
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3