6-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinoline

• ChemBase ID: 857225
• Molecular Formular: C23H24N4O
• Molecular Mass: 372.46286
• Monoisotopic Mass: 372.19501141
• SMILES: N1(C(=O)c2cc3c(nccc3)cc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C23H24N4O/c28-23(20-6-8-22-19(11-20)4-2-10-25-22)27-15-18-5-7-21(27)16-26(14-18)13-17-3-1-9-24-12-17/h1-4,6,8-12,18,21H,5,7,13-16H2/t18-,21+/m0/s1
• InChIKey: MCATWSXVGABLRF-GHTZIAJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinoline
• IUPAC Traditional name: 6-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinoline
• Synonyms: 6-{[(1S*,5R*)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.097304694
• LogD (pH = 7.4): 1.8305473
• Log P: 2.3528993
• Molar Refractivity: 109.1783 cm^3
• Polarizability: 43.299652 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: 4
• H Donor: 0
• Log P: 1.05
• LOG S: -1.51
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3