(1R,5R)-6-[2-(4-chlorophenoxy)ethyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 338237
• Molecular Formular: C16H23ClN2O3S
• Molecular Mass: 358.88342
• Monoisotopic Mass: 358.11179129
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)CCOc1ccc(Cl)cc1)C
• Canonical SMILES: Clc1ccc(cc1)OCCN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C16H23ClN2O3S/c1-23(20,21)19-11-13-2-5-15(12-19)18(10-13)8-9-22-16-6-3-14(17)4-7-16/h3-4,6-7,13,15H,2,5,8-12H2,1H3/t13-,15-/m1/s1
• InChIKey: ZWJJYGBUCREYNH-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-[2-(4-chlorophenoxy)ethyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-[2-(4-chlorophenoxy)ethyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-[2-(4-chlorophenoxy)ethyl]-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.47432762
• LogD (pH = 7.4): 1.1871376
• Log P: 1.5774026
• Molar Refractivity: 91.0888 cm^3
• Polarizability: 36.69655 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.03
• LOG S: -3.4
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4