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

• ChemBase ID: 847590
• Molecular Formular: C20H27F2N3O
• Molecular Mass: 363.4446864
• Monoisotopic Mass: 363.21221894
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C20H27F2N3O/c1-2-3-9-23-20(26)25-12-15(14-5-4-6-16(21)17(14)22)19-18(25)13-7-10-24(19)11-8-13/h4-6,13,15,18-19H,2-3,7-12H2,1H3,(H,23,26)/t15-,18+,19+/m0/s1
• InChIKey: FGLOAEIDARLGJH-KFKAGJAMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.146975
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2229899
• LogD (pH = 7.4): 2.6682308
• Log P: 2.8534756
• Molar Refractivity: 97.1874 cm^3
• Polarizability: 37.144066 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.92
• LOG S: -5.2
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4