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

• ChemBase ID: 496289
• Molecular Formular: C19H20N2O3S
• Molecular Mass: 356.4387
• Monoisotopic Mass: 356.11946351
• SMILES: N1(C(=O)c2c(nccc2)c2ccc(S(=O)(=O)C)cc2)[C@H]2C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1cccnc1c1ccc(cc1)S(=O)(=O)C)N1C[C@@H]2C[C@H]1CC2
• InChI: InChI=1S/C19H20N2O3S/c1-25(23,24)16-8-5-14(6-9-16)18-17(3-2-10-20-18)19(22)21-12-13-4-7-15(21)11-13/h2-3,5-6,8-10,13,15H,4,7,11-12H2,1H3/t13-,15+/m0/s1
• InChIKey: VCXDBZFLSFSBJG-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.683245
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7266991
• LogD (pH = 7.4): 1.7285001
• Log P: 1.7285231
• Molar Refractivity: 96.0929 cm^3
• Polarizability: 38.78452 Å^3
• Polar Surface Area: 67.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.1
• LOG S: -3.02
• Polar Surface Area: 67.34 Å^2
• Rotatable Bonds: 3