(2R,3R,6R)-5-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 663378
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: c1(C(=O)N2[C@H]3[C@@H]([C@@H](C2)c2ccc(cc2)OC)N2CCC3CC2)n(nc(c1)C)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cc(nn1C)C
• InChI: InChI=1S/C22H28N4O2/c1-14-12-19(24(2)23-14)22(27)26-13-18(15-4-6-17(28-3)7-5-15)21-20(26)16-8-10-25(21)11-9-16/h4-7,12,16,18,20-21H,8-11,13H2,1-3H3/t18-,20+,21+/m0/s1
• InChIKey: RIRSHQDGGZBZOY-CEWLAPEOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9725879
• LogD (pH = 7.4): 0.79529154
• Log P: 1.5297767
• Molar Refractivity: 119.8137 cm^3
• Polarizability: 41.524883 Å^3
• Polar Surface Area: 50.6 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: 1.09
• LOG S: -2.9
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 3