(1S,5R)-6-(pyridin-2-ylmethyl)-3-(quinolin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 635708
• Molecular Formular: C22H22N4O
• Molecular Mass: 358.43628
• Monoisotopic Mass: 358.17936134
• SMILES: N1(C(=O)[C@@H]2CN(c3nc4c(cc3)cccc4)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccn1)CN(C2)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C22H22N4O/c27-22-17-8-10-19(26(22)14-18-6-3-4-12-23-18)15-25(13-17)21-11-9-16-5-1-2-7-20(16)24-21/h1-7,9,11-12,17,19H,8,10,13-15H2/t17-,19+/m0/s1
• InChIKey: DMBXUQBHVZMDNF-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(pyridin-2-ylmethyl)-3-(quinolin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-(pyridin-2-ylmethyl)-3-(quinolin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(2-pyridinylmethyl)-3-(2-quinolinyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7244432
• LogD (pH = 7.4): 3.1694882
• Log P: 3.1793442
• Molar Refractivity: 104.1996 cm^3
• Polarizability: 41.274708 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.83
• LOG S: -1.22
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3