(1R,5R)-3-(2-chlorobenzenesulfonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 414546
• Molecular Formular: C16H23ClN2O3S
• Molecular Mass: 358.88342
• Monoisotopic Mass: 358.11179129
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)CCOC)c1c(Cl)cccc1
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)c1ccccc1Cl
• InChI: InChI=1S/C16H23ClN2O3S/c1-22-9-8-18-10-13-6-7-14(18)12-19(11-13)23(20,21)16-5-3-2-4-15(16)17/h2-5,13-14H,6-12H2,1H3/t13-,14-/m1/s1
• InChIKey: JVBFGKOSRZWIMP-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-3-(2-chlorobenzenesulfonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-3-(2-chlorobenzenesulfonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-3-[(2-chlorophenyl)sulfonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.10841338
• LogD (pH = 7.4): 1.7011518
• Log P: 2.0009036
• Molar Refractivity: 91.7291 cm^3
• Polarizability: 36.7098 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: 2.35
• LOG S: -2.82
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4