(1S,5R)-6-(4-chlorobenzenesulfonyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 498648
• Molecular Formular: C14H19ClN2O2S
• Molecular Mass: 314.83086
• Monoisotopic Mass: 314.08557654
• SMILES: S(=O)(=O)(N1[C@H]2CN(C[C@@H](C1)CC2)C)c1ccc(cc1)Cl
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)S(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C14H19ClN2O2S/c1-16-8-11-2-5-13(10-16)17(9-11)20(18,19)14-6-3-12(15)4-7-14/h3-4,6-7,11,13H,2,5,8-10H2,1H3/t11-,13+/m0/s1
• InChIKey: YAJNFZLEQSTPEJ-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(4-chlorobenzenesulfonyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(4-chlorobenzenesulfonyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[(4-chlorophenyl)sulfonyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.024329782
• LogD (pH = 7.4): 1.6748217
• Log P: 2.0478792
• Molar Refractivity: 80.6856 cm^3
• Polarizability: 32.298386 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.11
• LOG S: -3.14
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 1