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

• ChemBase ID: 827697
• Molecular Formular: C22H24N2O5
• Molecular Mass: 396.43636
• Monoisotopic Mass: 396.16852188
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)c1oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H24N2O5/c1-26-19-5-4-17(29-19)22(25)24-11-15(14-2-3-16-18(10-14)28-12-27-16)21-20(24)13-6-8-23(21)9-7-13/h2-5,10,13,15,20-21H,6-9,11-12H2,1H3/t15-,20+,21+/m0/s1
• InChIKey: MBDOFIVUDWKCCE-IWMITWMQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.16172755
• LogD (pH = 7.4): 1.4729419
• Log P: 1.8233165
• Molar Refractivity: 103.8524 cm^3
• Polarizability: 40.57009 Å^3
• Polar Surface Area: 64.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.51
• LOG S: -5.09
• Polar Surface Area: 64.38 Å^2
• Rotatable Bonds: 3