(1S,5R)-6-(propane-1-sulfonyl)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 723474
• Molecular Formular: C16H23N3O3S
• Molecular Mass: 337.43712
• Monoisotopic Mass: 337.14601261
• SMILES: S(=O)(=O)(N1[C@H]2CN(C(=O)c3cnccc3)C[C@@H](C1)CC2)CCC
• Canonical SMILES: CCCS(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C16H23N3O3S/c1-2-8-23(21,22)19-11-13-5-6-15(19)12-18(10-13)16(20)14-4-3-7-17-9-14/h3-4,7,9,13,15H,2,5-6,8,10-12H2,1H3/t13-,15+/m0/s1
• InChIKey: TUTIBMZDIGQCKJ-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(propane-1-sulfonyl)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(propane-1-sulfonyl)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(propylsulfonyl)-3-(3-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.2192859
• LogD (pH = 7.4): 0.22416165
• Log P: 0.22422425
• Molar Refractivity: 87.913 cm^3
• Polarizability: 34.576637 Å^3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.53
• LOG S: -2.11
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 3