3-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-6-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 474213
• Molecular Formular: C22H24FN3O2
• Molecular Mass: 381.4432632
• Monoisotopic Mass: 381.18525524
• SMILES: N1(C(=O)c2c(=O)[nH]c(cc2)C)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccc([nH]c1=O)C
• InChI: InChI=1S/C22H24FN3O2/c1-13-2-7-17(21(27)24-13)22(28)26-12-18(14-3-5-16(23)6-4-14)20-19(26)15-8-10-25(20)11-9-15/h2-7,15,18-20H,8-12H2,1H3,(H,24,27)/t18-,19+,20+/m0/s1
• InChIKey: KRXPQZDXKRWJGZ-XUVXKRRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-6-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-6-methyl-1H-pyridin-2-one
• Synonyms: 3-{[(3R*,3aR*,7aR*)-3-(4-fluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}-6-methylpyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.752474
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0884386
• LogD (pH = 7.4): 0.6853453
• Log P: 1.5262675
• Molar Refractivity: 106.819 cm^3
• Polarizability: 40.00494 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.68
• LOG S: -3.42
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2