(1R,5S,8S)-3-(2H-1,3-benzodioxol-5-ylmethyl)-8-methoxy-3-azabicyclo[3.2.1]octane

• ChemBase ID: 757460
• Molecular Formular: C16H21NO3
• Molecular Mass: 275.34284
• Monoisotopic Mass: 275.15214354
• SMILES: N1(C[C@@H]2[C@@H]([C@H](C1)CC2)OC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H21NO3/c1-18-16-12-3-4-13(16)9-17(8-12)7-11-2-5-14-15(6-11)20-10-19-14/h2,5-6,12-13,16H,3-4,7-10H2,1H3/t12-,13+,16+
• InChIKey: PGLCHLFVGDRJFX-VIKVFOODSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8S)-3-(2H-1,3-benzodioxol-5-ylmethyl)-8-methoxy-3-azabicyclo[3.2.1]octane
• IUPAC Traditional name: (1R,5S,8S)-3-(2H-1,3-benzodioxol-5-ylmethyl)-8-methoxy-3-azabicyclo[3.2.1]octane
• Synonyms: (8-syn)-3-(1,3-benzodioxol-5-ylmethyl)-8-methoxy-3-azabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7972948
• LogD (pH = 7.4): 0.9677578
• Log P: 1.9939834
• Molar Refractivity: 75.8737 cm^3
• Polarizability: 30.122984 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.22
• LOG S: -2.1
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 3