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

• ChemBase ID: 633997
• Molecular Formular: C17H23N3O3S
• Molecular Mass: 349.44782
• Monoisotopic Mass: 349.14601261
• SMILES: S(=O)(=O)(N1[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2)c1cnccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)S(=O)(=O)c1cccnc1)C1CCC1
• InChI: InChI=1S/C17H23N3O3S/c21-17(14-3-1-4-14)19-10-13-6-7-15(12-19)20(11-13)24(22,23)16-5-2-8-18-9-16/h2,5,8-9,13-15H,1,3-4,6-7,10-12H2/t13-,15+/m0/s1
• InChIKey: BUQIWZGGGGMWJP-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.67740506
• LogD (pH = 7.4): 0.67742103
• Log P: 0.6774213
• Molar Refractivity: 89.9953 cm^3
• Polarizability: 35.867653 Å^3
• Polar Surface Area: 70.58 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: 1.5
• LOG S: -3.03
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 2