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

• ChemBase ID: 823432
• Molecular Formular: C23H25FN2O2
• Molecular Mass: 380.4552032
• Monoisotopic Mass: 380.19000627
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H25FN2O2/c24-18-4-1-15(2-5-18)12-26-13-19(17-3-6-20-21(11-17)28-14-27-20)23-22(26)16-7-9-25(23)10-8-16/h1-6,11,16,19,22-23H,7-10,12-14H2/t19-,22+,23+/m0/s1
• InChIKey: IVIDDHJBSMGQCS-WWPVKYPJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.10439155
• LogD (pH = 7.4): 1.582605
• Log P: 3.6175563
• Molar Refractivity: 105.6323 cm^3
• Polarizability: 41.23547 Å^3
• Polar Surface Area: 24.94 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: 3.59
• LOG S: -4.03
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 3