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

• ChemBase ID: 842390
• Molecular Formular: C14H21N3O2S
• Molecular Mass: 295.40044
• Monoisotopic Mass: 295.13544793
• SMILES: S(=O)(=O)(N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1)C
• Canonical SMILES: CS(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C14H21N3O2S/c1-20(18,19)17-9-12-5-6-14(17)11-16(8-12)10-13-4-2-3-7-15-13/h2-4,7,12,14H,5-6,8-11H2,1H3/t12-,14+/m0/s1
• InChIKey: DJUZNQUBIQKYEI-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3827851
• LogD (pH = 7.4): -0.17602673
• Log P: -0.082419075
• Molar Refractivity: 77.6653 cm^3
• Polarizability: 31.389677 Å^3
• Polar Surface Area: 53.51 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: 0.52
• LOG S: 0.51
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 2