(1R,5R)-6-(3-hydroxypyridine-2-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase ID: 647304
• Molecular Formular: C15H22N4O4S
• Molecular Mass: 354.42458
• Monoisotopic Mass: 354.1361762
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3ncccc3O)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: Oc1cccnc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C15H22N4O4S/c1-17(2)24(22,23)18-8-11-5-6-12(10-18)19(9-11)15(21)14-13(20)4-3-7-16-14/h3-4,7,11-12,20H,5-6,8-10H2,1-2H3/t11-,12+/m0/s1
• InChIKey: ZGKIDDQHMTUDHZ-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-(3-hydroxypyridine-2-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC Traditional name: (1R,5R)-6-(3-hydroxypyridine-2-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• Synonyms: (1R*,5R*)-6-[(3-hydroxy-2-pyridinyl)carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.518909
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.087806396
• LogD (pH = 7.4): -0.32206795
• Log P: -0.08371257
• Molar Refractivity: 88.6936 cm^3
• Polarizability: 34.930943 Å^3
• Polar Surface Area: 94.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.86
• LOG S: -2.36
• Polar Surface Area: 94.05 Å^2
• Rotatable Bonds: 1