2-[(1S,5R)-3-[3-(4-fluorophenoxy)propyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

• ChemBase ID: 626743
• Molecular Formular: C20H28FN3O3
• Molecular Mass: 377.4530232
• Monoisotopic Mass: 377.21146999
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CCCOc1ccc(F)cc1)CC(=O)N(C)C
• Canonical SMILES: Fc1ccc(cc1)OCCCN1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C20H28FN3O3/c1-22(2)19(25)14-24-17-7-4-15(20(24)26)12-23(13-17)10-3-11-27-18-8-5-16(21)6-9-18/h5-6,8-9,15,17H,3-4,7,10-14H2,1-2H3/t15-,17+/m0/s1
• InChIKey: UMLSPXZXHUCYCI-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,5R)-3-[3-(4-fluorophenoxy)propyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC Traditional name: 2-[(1S,5R)-3-[3-(4-fluorophenoxy)propyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• Synonyms: 2-{(1S*,5R*)-3-[3-(4-fluorophenoxy)propyl]-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl}-N,N-dimethylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.53282
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.5458976
• LogD (pH = 7.4): 0.21727781
• Log P: 0.9129433
• Molar Refractivity: 100.867 cm^3
• Polarizability: 38.969543 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.76
• LOG S: -3.46
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 7