(1R,4S)-2-{2-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl}-2-azabicyclo[2.2.1]heptane

• ChemBase ID: 565399
• Molecular Formular: C19H17F3N2O
• Molecular Mass: 346.3462896
• Monoisotopic Mass: 346.12929783
• SMILES: N1(C(=O)c2c(c3cc(C(F)(F)F)ccc3)nccc2)[C@H]2C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1cccnc1c1cccc(c1)C(F)(F)F)N1C[C@@H]2C[C@H]1CC2
• InChI: InChI=1S/C19H17F3N2O/c20-19(21,22)14-4-1-3-13(10-14)17-16(5-2-8-23-17)18(25)24-11-12-6-7-15(24)9-12/h1-5,8,10,12,15H,6-7,9,11H2/t12-,15+/m0/s1
• InChIKey: BZBYAUJLHPQITC-SWLSCSKDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7634404
• LogD (pH = 7.4): 3.76603
• Log P: 3.7660632
• Molar Refractivity: 88.063 cm^3
• Polarizability: 33.769875 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: 2.7
• LOG S: -4.03
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3