1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-{[(4-fluorophenyl)methyl](methyl)amino}ethan-1-one

• ChemBase ID: 682529
• Molecular Formular: C22H30FN3O2
• Molecular Mass: 387.4909032
• Monoisotopic Mass: 387.23220544
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(C(=O)CN(Cc3ccc(F)cc3)C)C[C@H](C1)CC2
• Canonical SMILES: CN(CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H30FN3O2/c1-24(11-16-5-8-19(23)9-6-16)15-21(27)26-13-17-7-10-20(26)14-25(12-17)22(28)18-3-2-4-18/h5-6,8-9,17-18,20H,2-4,7,10-15H2,1H3/t17-,20+/m0/s1
• InChIKey: DZDGKZOEJVYBFU-FXAWDEMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-{[(4-fluorophenyl)methyl](methyl)amino}ethan-1-one
• IUPAC Traditional name: 1-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-{[(4-fluorophenyl)methyl](methyl)amino}ethanone
• Synonyms: 2-[(1S*,5R*)-3-(cyclobutylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-N-(4-fluorobenzyl)-N-methyl-2-oxoethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.47832635
• LogD (pH = 7.4): 1.8810992
• Log P: 2.0442023
• Molar Refractivity: 106.6602 cm^3
• Polarizability: 41.214966 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.88
• LOG S: -4.49
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 5