(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(3-fluoropyridine-4-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 565934
• Molecular Formular: C22H22FN3O3
• Molecular Mass: 395.4267832
• Monoisotopic Mass: 395.1645198
• SMILES: N1(C(=O)c2c(F)cncc2)[C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1
• Canonical SMILES: Fc1cnccc1C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H22FN3O3/c23-17-10-24-6-3-15(17)22(27)26-11-16(14-1-2-18-19(9-14)29-12-28-18)21-20(26)13-4-7-25(21)8-5-13/h1-3,6,9-10,13,16,20-21H,4-5,7-8,11-12H2/t16-,20+,21+/m0/s1
• InChIKey: XNWPCCZIYYIDAQ-ZLGUVYLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(3-fluoropyridine-4-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(3-fluoropyridine-4-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-1-(3-fluoroisonicotinoyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.1
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 0
• Log P: 1.19

JChem

• Molar Refractivity: 103.8045 cm^3
• Polarizability: 39.93925 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.29485336
• LogD (pH = 7.4): 1.3664732
• Log P: 1.7564796