1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one

• ChemBase ID: 781075
• Molecular Formular: C17H26N4O3S
• Molecular Mass: 366.47834
• Monoisotopic Mass: 366.17256171
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)CN(Cc3ccncc3)C)C[C@H](C1)CC2)C
• Canonical SMILES: CN(CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)Cc1ccncc1
• InChI: InChI=1S/C17H26N4O3S/c1-19(9-14-5-7-18-8-6-14)13-17(22)21-11-15-3-4-16(21)12-20(10-15)25(2,23)24/h5-8,15-16H,3-4,9-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: KAAZCOBYWOKEHQ-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one
• IUPAC Traditional name: 1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
• Synonyms: N-methyl-2-[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxo-N-(4-pyridinylmethyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.4165537
• LogD (pH = 7.4): -1.1543573
• Log P: -1.0454981
• Molar Refractivity: 95.8877 cm^3
• Polarizability: 38.145626 Å^3
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.51
• LOG S: -1.01
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 4