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

• ChemBase ID: 762351
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: N1(C(=O)Cc2cnccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)Cc1cccnc1
• InChI: InChI=1S/C20H24N4O/c25-20(10-16-4-3-8-21-11-16)24-13-17-6-7-19(24)15-23(12-17)14-18-5-1-2-9-22-18/h1-5,8-9,11,17,19H,6-7,10,12-15H2/t17-,19+/m0/s1
• InChIKey: VOQXSYQMWXABPY-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(pyridin-3-yl)ethanone
• Synonyms: (1S*,5R*)-6-(pyridin-3-ylacetyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6803538
• LogD (pH = 7.4): 0.8465269
• Log P: 1.0392095
• Molar Refractivity: 96.6293 cm^3
• Polarizability: 37.814713 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.64
• LOG S: -0.9
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4