2-[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-N-ethyl-N-methylacetamide

• ChemBase ID: 509958
• Molecular Formular: C20H27F2N3O
• Molecular Mass: 363.4446864
• Monoisotopic Mass: 363.21221894
• SMILES: N1(C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1c(c(F)ccc1)F)CC(=O)N(CC)C
• Canonical SMILES: CCN(C(=O)CN1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F)C
• InChI: InChI=1S/C20H27F2N3O/c1-3-23(2)17(26)12-25-11-15(14-5-4-6-16(21)18(14)22)20-19(25)13-7-9-24(20)10-8-13/h4-6,13,15,19-20H,3,7-12H2,1-2H3/t15-,19-,20-/m1/s1
• InChIKey: OVLOYQCRPLZERB-CDHQVMDDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-N-ethyl-N-methylacetamide
• IUPAC Traditional name: 2-[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-N-ethyl-N-methylacetamide
• Synonyms: 2-[(2R*,3S*,6R*)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]-N-ethyl-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.466304
• LogD (pH = 7.4): 1.2883285
• Log P: 1.8877525
• Molar Refractivity: 97.918 cm^3
• Polarizability: 37.448124 Å^3
• Polar Surface Area: 26.79 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 2.12
• LOG S: -3.66
• Polar Surface Area: 26.79 Å^2