(1R,5R)-6-(furan-2-carbonyl)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 418818
• Molecular Formular: C13H18N2O4S
• Molecular Mass: 298.35802
• Monoisotopic Mass: 298.09872807
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3occc3)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)c1ccco1
• InChI: InChI=1S/C13H18N2O4S/c1-20(17,18)14-7-10-4-5-11(9-14)15(8-10)13(16)12-3-2-6-19-12/h2-3,6,10-11H,4-5,7-9H2,1H3/t10-,11+/m0/s1
• InChIKey: YLGBIXWSBPAKSU-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-(furan-2-carbonyl)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-(furan-2-carbonyl)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-(2-furoyl)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.52937627
• LogD (pH = 7.4): -0.5293762
• Log P: -0.5293762
• Molar Refractivity: 73.0644 cm^3
• Polarizability: 28.738571 Å^3
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.61
• LOG S: -1.9
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 1