N-{3-oxo-3-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl}methanesulfonamide

• ChemBase ID: 578066
• Molecular Formular: C16H23N5O4S
• Molecular Mass: 381.44992
• Monoisotopic Mass: 381.14707524
• SMILES: N1(C(=O)c2nccnc2)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)c1cnccn1)CCNS(=O)(=O)C
• InChI: InChI=1S/C16H23N5O4S/c1-26(24,25)19-5-4-15(22)21-10-12-2-3-13(21)11-20(9-12)16(23)14-8-17-6-7-18-14/h6-8,12-13,19H,2-5,9-11H2,1H3/t12-,13+/m0/s1
• InChIKey: KYTJHRCKVGVZGS-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-oxo-3-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl}methanesulfonamide
• IUPAC Traditional name: N-{3-oxo-3-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl}methanesulfonamide
• Synonyms: N-{3-oxo-3-[(1S*,5R*)-3-(2-pyrazinylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]propyl}methanesulfonamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.217938
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.507389
• LogD (pH = 7.4): -2.5074465
• Log P: -2.5073879
• Molar Refractivity: 93.4906 cm^3
• Polarizability: 36.84548 Å^3
• Polar Surface Area: 112.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.89
• LOG S: -1.68
• Polar Surface Area: 112.57 Å^2
• Rotatable Bonds: 4