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

• ChemBase ID: 489066
• Molecular Formular: C24H29N3O2
• Molecular Mass: 391.50596
• Monoisotopic Mass: 391.22597718
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H29N3O2/c1-2-16-3-5-19(25-12-16)13-27-14-20(18-4-6-21-22(11-18)29-15-28-21)24-23(27)17-7-9-26(24)10-8-17/h3-6,11-12,17,20,23-24H,2,7-10,13-15H2,1H3/t20-,23+,24+/m0/s1
• InChIKey: FZJMJRVRCMNHNJ-TUACAJSNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.057488747
• LogD (pH = 7.4): 1.7808416
• Log P: 3.296644
• Molar Refractivity: 112.379 cm^3
• Polarizability: 44.296623 Å^3
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.04
• LOG S: -2.34
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 4