(1S,5R)-N,N-dimethyl-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-sulfonamide

• ChemBase ID: 426337
• Molecular Formular: C15H24N4O2S
• Molecular Mass: 324.44166
• Monoisotopic Mass: 324.16199703
• SMILES: S(=O)(=O)(N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)C
• InChI: InChI=1S/C15H24N4O2S/c1-17(2)22(20,21)19-10-13-6-7-15(19)12-18(9-13)11-14-5-3-4-8-16-14/h3-5,8,13,15H,6-7,9-12H2,1-2H3/t13-,15+/m0/s1
• InChIKey: AIXLGNROVXUQTH-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-N,N-dimethyl-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-sulfonamide
• IUPAC Traditional name: (1S,5R)-N,N-dimethyl-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-sulfonamide
• Synonyms: (1S*,5R*)-N,N-dimethyl-3-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-sulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2798954
• LogD (pH = 7.4): -0.16406642
• Log P: -0.091121346
• Molar Refractivity: 86.2334 cm^3
• Polarizability: 34.756226 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.75
• LOG S: 0.07
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 2