(2R,3R,6R)-3-(2,3-difluorophenyl)-5-(5-methoxyfuran-2-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 461595
• Molecular Formular: C21H22F2N2O3
• Molecular Mass: 388.4077864
• Monoisotopic Mass: 388.15984901
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)c1oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C21H22F2N2O3/c1-27-17-6-5-16(28-17)21(26)25-11-14(13-3-2-4-15(22)18(13)23)20-19(25)12-7-9-24(20)10-8-12/h2-6,12,14,19-20H,7-11H2,1H3/t14-,19+,20+/m0/s1
• InChIKey: IONGSULTMRYYEV-VHKYSDTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-(5-methoxyfuran-2-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-(5-methoxyfuran-2-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)-1-(5-methoxy-2-furoyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1740929
• LogD (pH = 7.4): 2.3896992
• Log P: 2.485487
• Molar Refractivity: 98.5183 cm^3
• Polarizability: 37.49205 Å^3
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.67
• LOG S: -5.17
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 3