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

• ChemBase ID: 462728
• Molecular Formular: C20H28N2O2S
• Molecular Mass: 360.51352
• Monoisotopic Mass: 360.18714915
• SMILES: [C@@H]1([C@@H]2[C@H](N(C1)CCCSC)C1CCN2CC1)c1cc2c(OCO2)cc1
• Canonical SMILES: CSCCCN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H28N2O2S/c1-25-10-2-7-22-12-16(15-3-4-17-18(11-15)24-13-23-17)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+/m0/s1
• InChIKey: NCQCNCTZTXZTNE-PWIZWCRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8934927
• LogD (pH = 7.4): 0.19567184
• Log P: 2.7586176
• Molar Refractivity: 102.6406 cm^3
• Polarizability: 40.579376 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.16
• LOG S: -3.52
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 5