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

• ChemBase ID: 439182
• Molecular Formular: C22H28N2O4
• Molecular Mass: 384.46872
• Monoisotopic Mass: 384.20490739
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)C1CCOCC1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)C1CCOCC1
• InChI: InChI=1S/C22H28N2O4/c25-22(15-5-9-26-10-6-15)24-12-17(16-1-2-18-19(11-16)28-13-27-18)21-20(24)14-3-7-23(21)8-4-14/h1-2,11,14-15,17,20-21H,3-10,12-13H2/t17-,20+,21+/m0/s1
• InChIKey: LNLYIXNVNQELFN-IOMROCGXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.9229147
• LogD (pH = 7.4): 0.81768024
• Log P: 1.3982815
• Molar Refractivity: 103.8252 cm^3
• Polarizability: 40.94029 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.27
• LOG S: -3.94
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 2