(2R,3R,6R)-3-(2,3-difluorophenyl)-N,N-diethyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide

• ChemBase ID: 374940
• Molecular Formular: C20H27F2N3O
• Molecular Mass: 363.4446864
• Monoisotopic Mass: 363.21221894
• SMILES: N1(C(=O)N(CC)CC)[C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1
• Canonical SMILES: CCN(C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F)CC
• InChI: InChI=1S/C20H27F2N3O/c1-3-23(4-2)20(26)25-12-15(14-6-5-7-16(21)17(14)22)19-18(25)13-8-10-24(19)11-9-13/h5-7,13,15,18-19H,3-4,8-12H2,1-2H3/t15-,18+,19+/m0/s1
• InChIKey: YZMHAXWGVVNBQG-KFKAGJAMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-(2,3-difluorophenyl)-N,N-diethyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxamide
• IUPAC Traditional name: (2R,3R,6R)-3-(2,3-difluorophenyl)-N,N-diethyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxamide
• Synonyms: (3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)-N,N-diethylhexahydro-4,7-ethanopyrrolo[3,2-b]pyridine-1(2H)-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.86984956
• LogD (pH = 7.4): 2.293373
• Log P: 2.4668686
• Molar Refractivity: 97.7077 cm^3
• Polarizability: 37.144066 Å^3
• Polar Surface Area: 26.79 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: 3.78
• LOG S: -5.08
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 3