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

• ChemBase ID: 853144
• Molecular Formular: C23H32N4O
• Molecular Mass: 380.52638
• Monoisotopic Mass: 380.25761166
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)Cc1c(nn(c1)CC)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1cn(nc1C)CC
• InChI: InChI=1S/C23H32N4O/c1-4-27-14-19(16(2)24-27)13-26-15-21(17-5-7-20(28-3)8-6-17)23-22(26)18-9-11-25(23)12-10-18/h5-8,14,18,21-23H,4,9-13,15H2,1-3H3/t21-,22+,23+/m0/s1
• InChIKey: XGTOENYDHUBVDG-YTFSRNRJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0708889
• LogD (pH = 7.4): 0.20704435
• Log P: 2.609988
• Molar Refractivity: 124.3557 cm^3
• Polarizability: 43.81928 Å^3
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.53
• LOG S: -3.13
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 5