(1S,5R)-3-methyl-6-(2,3,4-trifluorobenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 822986
• Molecular Formular: C14H17F3N2O2S
• Molecular Mass: 334.3571896
• Monoisotopic Mass: 334.09628345
• SMILES: S(=O)(=O)(N1[C@H]2CN(C[C@@H](C1)CC2)C)c1c(c(c(cc1)F)F)F
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)S(=O)(=O)c1ccc(c(c1F)F)F
• InChI: InChI=1S/C14H17F3N2O2S/c1-18-6-9-2-3-10(8-18)19(7-9)22(20,21)12-5-4-11(15)13(16)14(12)17/h4-5,9-10H,2-3,6-8H2,1H3/t9-,10+/m0/s1
• InChIKey: XPXYSULRKJYCIU-VHSXEESVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-methyl-6-(2,3,4-trifluorobenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-methyl-6-(2,3,4-trifluorobenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-methyl-6-[(2,3,4-trifluorophenyl)sulfonyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.16890141
• LogD (pH = 7.4): 1.4883848
• Log P: 1.8719403
• Molar Refractivity: 76.53 cm^3
• Polarizability: 29.645956 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: 2.66
• LOG S: -2.9
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 1