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

• ChemBase ID: 322118
• Molecular Formular: C21H28N2O3
• Molecular Mass: 356.45862
• Monoisotopic Mass: 356.20999277
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C1CCOCC1
• Canonical SMILES: O1CCC(CC1)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H28N2O3/c1-2-18-19(26-13-25-18)11-15(1)17-12-23(16-5-9-24-10-6-16)20-14-3-7-22(8-4-14)21(17)20/h1-2,11,14,16-17,20-21H,3-10,12-13H2/t17-,20+,21+/m0/s1
• InChIKey: XJKKMMBKLONNIM-IOMROCGXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.9913168
• LogD (pH = 7.4): -1.5994351
• Log P: 1.7115674
• Molar Refractivity: 99.2788 cm^3
• Polarizability: 39.323612 Å^3
• Polar Surface Area: 34.17 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: 3.85
• LOG S: -4.08
• Polar Surface Area: 34.17 Å^2
• Rotatable Bonds: 2