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

• ChemBase ID: 399455
• Molecular Formular: C16H16N2O2
• Molecular Mass: 268.31044
• Monoisotopic Mass: 268.12117776
• SMILES: N1(C(=O)c2c(c3cocc3)nccc2)[C@H]2C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1cccnc1c1cocc1)N1C[C@@H]2C[C@H]1CC2
• InChI: InChI=1S/C16H16N2O2/c19-16(18-9-11-3-4-13(18)8-11)14-2-1-6-17-15(14)12-5-7-20-10-12/h1-2,5-7,10-11,13H,3-4,8-9H2/t11-,13+/m0/s1
• InChIKey: HREIBKSUEYBNRL-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0277116
• LogD (pH = 7.4): 2.0284507
• Log P: 2.0284603
• Molar Refractivity: 74.6027 cm^3
• Polarizability: 29.678003 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.73
• LOG S: -2.63
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 2