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

• ChemBase ID: 859295
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: [C@H]1([C@@H]2[C@H](N(C1)CCCOC)C1CCN2CC1)c1cc2c(OCO2)cc1
• Canonical SMILES: COCCCN1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H28N2O3/c1-23-10-2-7-22-12-16(15-3-4-17-18(11-15)25-13-24-17)20-19(22)14-5-8-21(20)9-6-14/h3-4,11,14,16,19-20H,2,5-10,12-13H2,1H3/t16-,19-,20-/m1/s1
• InChIKey: JHDKEMNRQORMDN-NSISKUIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(3-methoxypropyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(3-methoxypropyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-3-(1,3-benzodioxol-5-yl)-5-(3-methoxypropyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.882489
• LogD (pH = 7.4): -0.7519522
• Log P: 1.7633655
• Molar Refractivity: 96.7122 cm^3
• Polarizability: 38.210114 Å^3
• Polar Surface Area: 34.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.27
• LOG S: -2.64
• Polar Surface Area: 34.17 Å^2
• Rotatable Bonds: 5