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

• ChemBase ID: 399110
• Molecular Formular: C23H27N3O2
• Molecular Mass: 377.47938
• Monoisotopic Mass: 377.21032712
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)Cc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H27N3O2/c1-15-3-2-4-18(24-15)12-26-13-19(17-5-6-20-21(11-17)28-14-27-20)23-22(26)16-7-9-25(23)10-8-16/h2-6,11,16,19,22-23H,7-10,12-14H2,1H3/t19-,22+,23+/m0/s1
• InChIKey: JSIIZEIEAQPBFF-WWPVKYPJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.82084686
• LogD (pH = 7.4): 0.88907534
• Log P: 2.470024
• Molar Refractivity: 107.3283 cm^3
• Polarizability: 42.454388 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: 2.5
• LOG S: -1.78
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 3