(1R,5R)-3-(2-chloro-6-fluorobenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 457869
• Molecular Formular: C17H22ClFN2O
• Molecular Mass: 324.8207832
• Monoisotopic Mass: 324.14046923
• SMILES: N1(C(=O)c2c(F)cccc2Cl)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1c(F)cccc1Cl
• InChI: InChI=1S/C17H22ClFN2O/c1-2-8-20-9-12-6-7-13(20)11-21(10-12)17(22)16-14(18)4-3-5-15(16)19/h3-5,12-13H,2,6-11H2,1H3/t12-,13-/m1/s1
• InChIKey: DFVJNXLJJDZZQK-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-3-(2-chloro-6-fluorobenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-3-(2-chloro-6-fluorobenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-3-(2-chloro-6-fluorobenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 0
• Log P: 2.5
• LOG S: -3.7

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.3167111
• LogD (pH = 7.4): 2.033004
• Log P: 3.3145208
• Molar Refractivity: 87.0951 cm^3
• Polarizability: 33.217484 Å^3
• Polar Surface Area: 23.55 Å^2