4,4,4-trifluoro-1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butan-1-one

• ChemBase ID: 707332
• Molecular Formular: C20H25F3N2O2
• Molecular Mass: 382.4199096
• Monoisotopic Mass: 382.18681271
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)CCC(F)(F)F
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C20H25F3N2O2/c1-27-15-4-2-13(3-5-15)16-12-25(17(26)6-9-20(21,22)23)18-14-7-10-24(11-8-14)19(16)18/h2-5,14,16,18-19H,6-12H2,1H3/t16-,18+,19+/m0/s1
• InChIKey: BXIOARJILQKXHE-QXAKKESOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.17585704
• LogD (pH = 7.4): 1.5964792
• Log P: 2.531637
• Molar Refractivity: 95.782 cm^3
• Polarizability: 36.5606 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.34
• LOG S: -4.84
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5