(3E)-1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pent-3-en-1-one

• ChemBase ID: 852467
• Molecular Formular: C20H24F2N2O
• Molecular Mass: 346.4141664
• Monoisotopic Mass: 346.18566984
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1)C(=O)C/C=C/C
• Canonical SMILES: C/C=C/CC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C20H24F2N2O/c1-2-3-4-18(25)24-12-17(14-9-15(21)11-16(22)10-14)20-19(24)13-5-7-23(20)8-6-13/h2-3,9-11,13,17,19-20H,4-8,12H2,1H3/b3-2+/t17-,19+,20+/m0/s1
• InChIKey: DVOKYDGWILDSQY-VSBZOQOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pent-3-en-1-one
• IUPAC Traditional name: (3E)-1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pent-3-en-1-one
• Synonyms: (3R*,3aR*,7aR*)-3-(3,5-difluorophenyl)-1-[(3E)-pent-3-enoyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1566727
• LogD (pH = 7.4): 2.6513116
• Log P: 2.8671975
• Molar Refractivity: 94.6859 cm^3
• Polarizability: 35.747814 Å^3
• Polar Surface Area: 23.55 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: 3.74
• LOG S: -4.92
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3