2-[(1S,5R)-6-[(2,5-difluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase ID: 319446
• Molecular Formular: C18H25F2N3O
• Molecular Mass: 337.4074064
• Monoisotopic Mass: 337.19656888
• SMILES: N1(Cc2c(ccc(c2)F)F)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: Fc1ccc(c(c1)CN1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C)F
• InChI: InChI=1S/C18H25F2N3O/c1-21(2)18(24)12-22-8-13-3-5-16(11-22)23(9-13)10-14-7-15(19)4-6-17(14)20/h4,6-7,13,16H,3,5,8-12H2,1-2H3/t13-,16+/m0/s1
• InChIKey: ORXKXCRGQPCOAO-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,5R)-6-[(2,5-difluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC Traditional name: 2-[(1S,5R)-6-[(2,5-difluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• Synonyms: 2-[(1S*,5R*)-6-(2,5-difluorobenzyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-N,N-dimethylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.8757656
• LogD (pH = 7.4): 0.9068493
• Log P: 1.735645
• Molar Refractivity: 90.6052 cm^3
• Polarizability: 34.57334 Å^3
• Polar Surface Area: 26.79 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: 1.61
• LOG S: -3.04
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4