(1R,5R)-3-methanesulfonyl-6-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 347373
• Molecular Formular: C17H24N2O5S
• Molecular Mass: 368.44786
• Monoisotopic Mass: 368.14059288
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3cc4c(c(c3)OC)OCO4)C[C@H](C1)CC2)C
• Canonical SMILES: COc1cc(CN2C[C@H]3CC[C@@H]2CN(C3)S(=O)(=O)C)cc2c1OCO2
• InChI: InChI=1S/C17H24N2O5S/c1-22-15-5-13(6-16-17(15)24-11-23-16)8-18-7-12-3-4-14(18)10-19(9-12)25(2,20)21/h5-6,12,14H,3-4,7-11H2,1-2H3/t12-,14-/m1/s1
• InChIKey: YVYRVKOIWPVBHS-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-3-methanesulfonyl-6-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-3-methanesulfonyl-6-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.9698185
• LogD (pH = 7.4): 0.37970707
• Log P: 0.5193437
• Molar Refractivity: 92.5745 cm^3
• Polarizability: 37.323124 Å^3
• Polar Surface Area: 68.31 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: 2.04
• LOG S: -2.62
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 3