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

• ChemBase ID: 718166
• Molecular Formular: C15H24N4O2S
• Molecular Mass: 324.44166
• Monoisotopic Mass: 324.16199703
• SMILES: S(=O)(=O)(N1[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)C
• InChI: InChI=1S/C15H24N4O2S/c1-17(2)22(20,21)19-11-14-5-6-15(19)12-18(10-14)9-13-4-3-7-16-8-13/h3-4,7-8,14-15H,5-6,9-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: KLWQMYNXIMAEKM-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.086229
• LogD (pH = 7.4): -0.48324892
• Log P: -0.17259324
• Molar Refractivity: 86.7556 cm^3
• Polarizability: 34.755398 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