2-(4-chloro-2-methylphenoxy)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase ID: 725259
• Molecular Formular: C17H23ClN2O4S
• Molecular Mass: 386.89352
• Monoisotopic Mass: 386.10670591
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)COc3c(cc(cc3)Cl)C)C[C@H](C1)CC2)C
• Canonical SMILES: Clc1ccc(c(c1)C)OCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C17H23ClN2O4S/c1-12-7-14(18)4-6-16(12)24-11-17(21)20-9-13-3-5-15(20)10-19(8-13)25(2,22)23/h4,6-7,13,15H,3,5,8-11H2,1-2H3/t13-,15+/m0/s1
• InChIKey: XBGBFSRZSMZNMK-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-2-methylphenoxy)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC Traditional name: 2-(4-chloro-2-methylphenoxy)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• Synonyms: (1R*,5R*)-6-[(4-chloro-2-methylphenoxy)acetyl]-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.53976
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1905723
• LogD (pH = 7.4): 1.1905723
• Log P: 1.1905723
• Molar Refractivity: 95.8111 cm^3
• Polarizability: 38.198013 Å^3
• Polar Surface Area: 66.92 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: 2.42
• LOG S: -4.09
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 3