1-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-4,4,4-trifluorobutan-1-one

• ChemBase ID: 399155
• Molecular Formular: C20H23F3N2O3
• Molecular Mass: 396.4034296
• Monoisotopic Mass: 396.16607727
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)CCC(F)(F)F
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)CCC(F)(F)F
• InChI: InChI=1S/C20H23F3N2O3/c21-20(22,23)6-3-17(26)25-10-14(13-1-2-15-16(9-13)28-11-27-15)19-18(25)12-4-7-24(19)8-5-12/h1-2,9,12,14,18-19H,3-8,10-11H2/t14-,18+,19+/m0/s1
• InChIKey: XJAJNXQEYZZHOF-GDIGMMSISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-4,4,4-trifluorobutan-1-one
• IUPAC Traditional name: 1-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-4,4,4-trifluorobutan-1-one
• Synonyms: (3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-1-(4,4,4-trifluorobutanoyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.061969407
• LogD (pH = 7.4): 1.6887981
• Log P: 2.3125417
• Molar Refractivity: 95.0857 cm^3
• Polarizability: 36.591595 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.29
• LOG S: -4.9
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4