(1S,5R)-6-(pyridine-3-sulfonyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 856424
• Molecular Formular: C16H19N5O2S
• Molecular Mass: 345.41936
• Monoisotopic Mass: 345.12594587
• SMILES: S(=O)(=O)(N1[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2)c1cnccc1
• Canonical SMILES: O=S(=O)(N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)c1cccnc1
• InChI: InChI=1S/C16H19N5O2S/c22-24(23,15-3-1-6-17-9-15)21-11-13-4-5-14(21)12-20(10-13)16-18-7-2-8-19-16/h1-3,6-9,13-14H,4-5,10-12H2/t13-,14+/m0/s1
• InChIKey: QQMZFEMCNOQXFJ-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(pyridine-3-sulfonyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(pyridine-3-sulfonyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(3-pyridinylsulfonyl)-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.87039053
• LogD (pH = 7.4): 0.8725305
• Log P: 0.8725579
• Molar Refractivity: 90.8327 cm^3
• Polarizability: 35.122894 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.91
• LOG S: -3.35
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 2