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

• ChemBase ID: 580125
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(OC)cccc1)N1CCC2CC1)Cc1cn(nc1)CC
• Canonical SMILES: COc1ccccc1[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1cnn(c1)CC
• InChI: InChI=1S/C22H30N4O/c1-3-26-14-16(12-23-26)13-25-15-19(18-6-4-5-7-20(18)27-2)22-21(25)17-8-10-24(22)11-9-17/h4-7,12,14,17,19,21-22H,3,8-11,13,15H2,1-2H3/t19-,21+,22+/m0/s1
• InChIKey: GJTTUCUMJSCBLG-KSEOMHKRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 2.07
• LOG S: -2.63
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4

JChem

• LogD (pH = 5.5): -1.0550755
• LogD (pH = 7.4): 0.4205889
• Log P: 2.4786177
• Molar Refractivity: 119.7642 cm^3
• Polarizability: 42.05829 Å^3
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0