N-{3-oxo-3-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl}methanesulfonamide

• ChemBase ID: 334258
• Molecular Formular: C17H24N4O4S
• Molecular Mass: 380.46186
• Monoisotopic Mass: 380.15182627
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(C(=O)CCNS(=O)(=O)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1)CCNS(=O)(=O)C
• InChI: InChI=1S/C17H24N4O4S/c1-26(24,25)19-8-6-16(22)21-11-13-4-5-15(21)12-20(10-13)17(23)14-3-2-7-18-9-14/h2-3,7,9,13,15,19H,4-6,8,10-12H2,1H3/t13-,15+/m0/s1
• InChIKey: BAWUJRUIPRBEKM-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-oxo-3-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl}methanesulfonamide
• IUPAC Traditional name: N-{3-oxo-3-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl}methanesulfonamide
• Synonyms: N-{3-oxo-3-[(1S*,5R*)-3-(3-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]propyl}methanesulfonamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.217938
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6805052
• LogD (pH = 7.4): -1.675687
• Log P: -1.6755658
• Molar Refractivity: 96.0195 cm^3
• Polarizability: 37.683388 Å^3
• Polar Surface Area: 99.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.49
• LOG S: -2.01
• Polar Surface Area: 99.68 Å^2
• Rotatable Bonds: 4