(1R,4S)-2-[2-(2-fluoro-5-methoxyphenyl)pyridine-3-carbonyl]-2-azabicyclo[2.2.1]heptane

• ChemBase ID: 823520
• Molecular Formular: C19H19FN2O2
• Molecular Mass: 326.3647632
• Monoisotopic Mass: 326.14305608
• SMILES: N1(C(=O)c2c(c3c(ccc(c3)OC)F)nccc2)[C@H]2C[C@@H](C1)CC2
• Canonical SMILES: COc1ccc(c(c1)c1ncccc1C(=O)N1C[C@@H]2C[C@H]1CC2)F
• InChI: InChI=1S/C19H19FN2O2/c1-24-14-6-7-17(20)16(10-14)18-15(3-2-8-21-18)19(23)22-11-12-4-5-13(22)9-12/h2-3,6-8,10,12-13H,4-5,9,11H2,1H3/t12-,13+/m0/s1
• InChIKey: AVRPMAXNVFTTFQ-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4S)-2-[2-(2-fluoro-5-methoxyphenyl)pyridine-3-carbonyl]-2-azabicyclo[2.2.1]heptane
• IUPAC Traditional name: (1R,4S)-2-[2-(2-fluoro-5-methoxyphenyl)pyridine-3-carbonyl]-2-azabicyclo[2.2.1]heptane
• Synonyms: (1R*,4S*)-2-{[2-(2-fluoro-5-methoxyphenyl)pyridin-3-yl]carbonyl}-2-azabicyclo[2.2.1]heptane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8729773
• LogD (pH = 7.4): 2.873242
• Log P: 2.8732452
• Molar Refractivity: 88.7689 cm^3
• Polarizability: 34.980843 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.07
• LOG S: -3.35
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3