3-({1-azabicyclo[2.2.2]octan-3-yl}(pyridin-3-ylmethyl)amino)-N,N-dimethylpropane-1-sulfonamide

• ChemBase ID: 623915
• Molecular Formular: C18H30N4O2S
• Molecular Mass: 366.5214
• Monoisotopic Mass: 366.20894722
• SMILES: S(=O)(=O)(N(C)C)CCCN(C1CN2CCC1CC2)Cc1cnccc1
• Canonical SMILES: CN(S(=O)(=O)CCCN(C1CN2CCC1CC2)Cc1cccnc1)C
• InChI: InChI=1S/C18H30N4O2S/c1-20(2)25(23,24)12-4-9-22(14-16-5-3-8-19-13-16)18-15-21-10-6-17(18)7-11-21/h3,5,8,13,17-18H,4,6-7,9-12,14-15H2,1-2H3
• InChIKey: CNIVVAYXSXYZJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-azabicyclo[2.2.2]octan-3-yl}(pyridin-3-ylmethyl)amino)-N,N-dimethylpropane-1-sulfonamide
• IUPAC Traditional name: 3-{1-azabicyclo[2.2.2]octan-3-yl(pyridin-3-ylmethyl)amino}-N,N-dimethylpropane-1-sulfonamide
• Synonyms: 3-[1-azabicyclo[2.2.2]oct-3-yl(3-pyridinylmethyl)amino]-N,N-dimethyl-1-propanesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -4.160202
• LogD (pH = 7.4): -1.815937
• Log P: 0.025345787
• Molar Refractivity: 101.2946 cm^3
• Polarizability: 40.27275 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.2
• LOG S: -0.59
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 7