(2R,3R,6R)-5-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 523071
• Molecular Formular: C21H27FN4
• Molecular Mass: 354.4642832
• Monoisotopic Mass: 354.2219751
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)Cc1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C21H27FN4/c1-2-24-12-9-23-19(24)14-26-13-18(15-3-5-17(22)6-4-15)21-20(26)16-7-10-25(21)11-8-16/h3-6,9,12,16,18,20-21H,2,7-8,10-11,13-14H2,1H3/t18-,20+,21+/m0/s1
• InChIKey: MZNXJZHTJAZCPC-CEWLAPEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-5-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-5-[(1-ethylimidazol-2-yl)methyl]-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-(4-fluorophenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.006525
• LogD (pH = 7.4): 0.9152841
• Log P: 2.5295033
• Molar Refractivity: 101.7925 cm^3
• Polarizability: 39.188663 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.78
• LOG S: -3.15
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4