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

• ChemBase ID: 655373
• Molecular Formular: C17H22ClFN2O2
• Molecular Mass: 340.8201832
• Monoisotopic Mass: 340.13538385
• SMILES: N1(C(=O)c2cc(c(cc2)F)Cl)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C17H22ClFN2O2/c1-23-7-6-20-9-12-2-4-14(20)11-21(10-12)17(22)13-3-5-16(19)15(18)8-13/h3,5,8,12,14H,2,4,6-7,9-11H2,1H3/t12-,14-/m1/s1
• InChIKey: RCACBFGZHYKXOM-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.23389813
• LogD (pH = 7.4): 1.5401492
• Log P: 2.388215
• Molar Refractivity: 88.866 cm^3
• Polarizability: 33.95049 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.01
• LOG S: -3.4
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4