(1S,4S)-2-{[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}-2-azabicyclo[2.2.1]heptane

• ChemBase ID: 499911
• Molecular Formular: C22H29ClN4O
• Molecular Mass: 400.94486
• Monoisotopic Mass: 400.20298925
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN1[C@@H]2C[C@@H](C1)CC2)C(=O)N1CCCCCCC1
• Canonical SMILES: Clc1ccc2n(c1)c(CN1C[C@@H]3C[C@@H]1CC3)c(n2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C22H29ClN4O/c23-17-7-9-20-24-21(22(28)25-10-4-2-1-3-5-11-25)19(27(20)14-17)15-26-13-16-6-8-18(26)12-16/h7,9,14,16,18H,1-6,8,10-13,15H2/t16-,18-/m0/s1
• InChIKey: OEHRQDFGWAWSIB-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-{[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}-2-azabicyclo[2.2.1]heptane
• IUPAC Traditional name: (1S,4S)-2-{[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}-2-azabicyclo[2.2.1]heptane
• Synonyms: 3-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylmethyl]-2-(1-azocanylcarbonyl)-6-chloroimidazo[1,2-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5153196
• LogD (pH = 7.4): 3.1279628
• Log P: 3.4499114
• Molar Refractivity: 113.5574 cm^3
• Polarizability: 43.12459 Å^3
• Polar Surface Area: 40.85 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: 3.83
• LOG S: -5.39
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 3