8-chloro-2-{[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}quinoline

• ChemBase ID: 539717
• Molecular Formular: C23H25ClN4
• Molecular Mass: 392.9244
• Monoisotopic Mass: 392.1767745
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1)Cc1nc2c(Cl)cccc2cc1
• Canonical SMILES: Clc1cccc2c1nc(cc2)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C23H25ClN4/c24-22-5-1-4-19-7-8-20(26-23(19)22)15-28-14-18-6-9-21(28)16-27(13-18)12-17-3-2-10-25-11-17/h1-5,7-8,10-11,18,21H,6,9,12-16H2/t18-,21+/m0/s1
• InChIKey: NCXWKHXUVYHXHJ-GHTZIAJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-{[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}quinoline
• IUPAC Traditional name: 8-chloro-2-{[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}quinoline
• Synonyms: 8-chloro-2-{[(1S*,5R*)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9040469
• LogD (pH = 7.4): 2.79943
• Log P: 3.6818202
• Molar Refractivity: 113.1318 cm^3
• Polarizability: 45.72884 Å^3
• Polar Surface Area: 32.26 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: 2.19
• LOG S: -1.63
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4