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

• ChemBase ID: 702197
• Molecular Formular: C19H22ClFN2O2
• Molecular Mass: 364.8415832
• Monoisotopic Mass: 364.13538385
• SMILES: N1(C(=O)c2cc(cc(c2)F)Cl)[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: Fc1cc(Cl)cc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C19H22ClFN2O2/c20-15-6-14(7-16(21)8-15)19(25)23-10-12-4-5-17(23)11-22(9-12)18(24)13-2-1-3-13/h6-8,12-13,17H,1-5,9-11H2/t12-,17+/m0/s1
• InChIKey: RTDVEVBZKOXBDC-YVEFUNNKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8864484
• LogD (pH = 7.4): 2.8864498
• Log P: 2.8864498
• Molar Refractivity: 94.0939 cm^3
• Polarizability: 35.89279 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.08
• LOG S: -3.64
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2