2-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-6-methylpyridine-3-carboxylic acid

• ChemBase ID: 672722
• Molecular Formular: C22H24FN3O2
• Molecular Mass: 381.4432632
• Monoisotopic Mass: 381.18525524
• SMILES: N1(c2c(C(=O)O)ccc(n2)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)c1nc(C)ccc1C(=O)O
• InChI: InChI=1S/C22H24FN3O2/c1-13-2-7-17(22(27)28)21(24-13)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,27,28)/t18-,19+,20+/m0/s1
• InChIKey: GFITUEZMRHKVDC-XUVXKRRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-6-methylpyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-6-methylpyridine-3-carboxylic acid
• Synonyms: 2-[(3R*,3aR*,7aR*)-3-(4-fluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-6-methylnicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4483876
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.03432926
• LogD (pH = 7.4): 0.57600534
• Log P: 0.564529
• Molar Refractivity: 105.7556 cm^3
• Polarizability: 39.76284 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.08
• LOG S: -4.61
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3