(1R,5R)-3-(2-chloro-4-fluorobenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 776886
• Molecular Formular: C17H22ClFN2O
• Molecular Mass: 324.8207832
• Monoisotopic Mass: 324.14046923
• SMILES: N1(C(=O)c2c(cc(cc2)F)Cl)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc(cc1Cl)F
• InChI: InChI=1S/C17H22ClFN2O/c1-2-7-20-9-12-3-5-14(20)11-21(10-12)17(22)15-6-4-13(19)8-16(15)18/h4,6,8,12,14H,2-3,5,7,9-11H2,1H3/t12-,14-/m1/s1
• InChIKey: OVSRFPVAHOETSB-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-3-(2-chloro-4-fluorobenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-3-(2-chloro-4-fluorobenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-3-(2-chloro-4-fluorobenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.23400939
• LogD (pH = 7.4): 1.9130512
• Log P: 3.3145208
• Molar Refractivity: 87.0951 cm^3
• Polarizability: 33.216297 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.09
• LOG S: -4.21
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3