2-{[(1R,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-8-fluoroquinoline

• ChemBase ID: 558354
• Molecular Formular: C22H26FN3O
• Molecular Mass: 367.4597432
• Monoisotopic Mass: 367.20599069
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(C[C@H](C1)CC2)Cc1nc2c(F)cccc2cc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(n1)c(F)ccc2)C1CCC1
• InChI: InChI=1S/C22H26FN3O/c23-20-6-2-3-16-8-9-18(24-21(16)20)13-25-11-15-7-10-19(25)14-26(12-15)22(27)17-4-1-5-17/h2-3,6,8-9,15,17,19H,1,4-5,7,10-14H2/t15-,19-/m1/s1
• InChIKey: METUTPZXGQTIPD-DNVCBOLYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1R,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-8-fluoroquinoline
• IUPAC Traditional name: 2-{[(1R,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-8-fluoroquinoline
• Synonyms: 2-{[(1R*,5R*)-3-(cyclobutylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-8-fluoroquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.755237
• LogD (pH = 7.4): 3.0466094
• Log P: 3.164936
• Molar Refractivity: 102.3591 cm^3
• Polarizability: 41.083176 Å^3
• Polar Surface Area: 36.44 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: 2.81
• LOG S: -4.28
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3