(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(pyridin-3-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 677833
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)Cc1cnccc1
• Canonical SMILES: c1ccc(cn1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H25N3O2/c1-2-15(11-23-7-1)12-25-13-18(17-3-4-19-20(10-17)27-14-26-19)22-21(25)16-5-8-24(22)9-6-16/h1-4,7,10-11,16,18,21-22H,5-6,8-9,12-14H2/t18-,21+,22+/m0/s1
• InChIKey: OPGXSEKOZMTTBU-VLCRHTCISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2477039
• LogD (pH = 7.4): 0.19377474
• Log P: 2.2571821
• Molar Refractivity: 103.259 cm^3
• Polarizability: 40.687607 Å^3
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.04
• LOG S: -1.28
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 3