(1R,5R)-3-(4-fluorobenzenesulfonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 823542
• Molecular Formular: C16H23FN2O3S
• Molecular Mass: 342.4288232
• Monoisotopic Mass: 342.14134183
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)CCOC)c1ccc(cc1)F
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C16H23FN2O3S/c1-22-9-8-18-10-13-2-5-15(18)12-19(11-13)23(20,21)16-6-3-14(17)4-7-16/h3-4,6-7,13,15H,2,5,8-12H2,1H3/t13-,15-/m1/s1
• InChIKey: NQEOCNDRKCKPIX-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-3-(4-fluorobenzenesulfonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-3-(4-fluorobenzenesulfonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-3-[(4-fluorophenyl)sulfonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.40060118
• LogD (pH = 7.4): 1.2144198
• Log P: 1.5395609
• Molar Refractivity: 87.1407 cm^3
• Polarizability: 34.490395 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: 2.31
• LOG S: -2.66
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4