1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethan-1-one

• ChemBase ID: 722346
• Molecular Formular: C16H24N4O
• Molecular Mass: 288.38796
• Monoisotopic Mass: 288.19501141
• SMILES: C(=O)(N1[C@@H]2CC[C@H]1CNCC2)CN(Cc1ncccc1)C
• Canonical SMILES: CN(CC(=O)N1[C@H]2CCNC[C@@H]1CC2)Cc1ccccn1
• InChI: InChI=1S/C16H24N4O/c1-19(11-13-4-2-3-8-18-13)12-16(21)20-14-5-6-15(20)10-17-9-7-14/h2-4,8,14-15,17H,5-7,9-12H2,1H3/t14-,15+/m1/s1
• InChIKey: GBUSDXUFHRZUCG-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethan-1-one
• IUPAC Traditional name: 1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-[methyl(pyridin-2-ylmethyl)amino]ethanone
• Synonyms: 2-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-9-yl]-N-methyl-2-oxo-N-(pyridin-2-ylmethyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.5288472
• LogD (pH = 7.4): -1.3974677
• Log P: -0.05380214
• Molar Refractivity: 82.124 cm^3
• Polarizability: 32.487473 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.28
• LOG S: -1.55
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4