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

• ChemBase ID: 560599
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: N1(C(=O)c2cn(nc2)CC)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cnn(c1)CC
• InChI: InChI=1S/C22H28N4O2/c1-3-25-13-17(12-23-25)22(27)26-14-19(15-4-6-18(28-2)7-5-15)21-20(26)16-8-10-24(21)11-9-16/h4-7,12-13,16,19-21H,3,8-11,14H2,1-2H3/t19-,20+,21+/m0/s1
• InChIKey: TUWNPUCHEFOSAD-PWRODBHTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-5-(1-ethyl-1H-pyrazole-4-carbonyl)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-5-(1-ethylpyrazole-4-carbonyl)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-1-[(1-ethyl-1H-pyrazol-4-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): -0.655333
• LogD (pH = 7.4): 1.111337
• Log P: 1.8352134
• Molar Refractivity: 120.0933 cm^3
• Polarizability: 41.602833 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.78
• LOG S: -3.49
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4