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

• ChemBase ID: 692461
• Molecular Formular: C23H31FN4
• Molecular Mass: 382.5174432
• Monoisotopic Mass: 382.25327523
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccc(cc1)F)N1CCC2CC1)Cc1n(cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CN1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F)C
• InChI: InChI=1S/C23H31FN4/c1-16(2)12-28-15-25-11-20(28)13-27-14-21(17-3-5-19(24)6-4-17)23-22(27)18-7-9-26(23)10-8-18/h3-6,11,15-16,18,21-23H,7-10,12-14H2,1-2H3/t21-,22-,23-/m1/s1
• InChIKey: VSRYGQUWQMJFBM-DNVJHFABSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-3-(4-fluorophenyl)-5-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-3-(4-fluorophenyl)-5-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-3-(4-fluorophenyl)-5-[(1-isobutyl-1H-imidazol-5-yl)methyl]-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.37893513
• LogD (pH = 7.4): 1.3023641
• Log P: 3.2638333
• Molar Refractivity: 111.3386 cm^3
• Polarizability: 42.871616 Å^3
• Polar Surface Area: 24.3 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: 2.71
• LOG S: -3.29
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5