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

• ChemBase ID: 707512
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: N1(C(=O)c2n(ncc2)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)c1ccnn1CC
• InChI: InChI=1S/C22H28N4O2/c1-3-26-19(8-11-23-26)22(27)25-14-18(15-4-6-17(28-2)7-5-15)21-20(25)16-9-12-24(21)13-10-16/h4-8,11,16,18,20-21H,3,9-10,12-14H2,1-2H3/t18-,20+,21+/m0/s1
• InChIKey: PMSOVEZYPUJRCS-CEWLAPEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-5-(1-ethyl-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-ethylpyrazole-3-carbonyl)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-1-[(1-ethyl-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): -0.74727243
• LogD (pH = 7.4): 1.0205458
• Log P: 1.7552145
• Molar Refractivity: 119.9708 cm^3
• Polarizability: 41.604454 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: 1.16
• LOG S: -2.96
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4