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

• ChemBase ID: 376323
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: N1(C(=O)c2nn(cc2)CC)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1
• Canonical SMILES: CCn1ccc(n1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)C
• InChI: InChI=1S/C22H28N4O/c1-3-25-13-10-19(23-25)22(27)26-14-18(16-6-4-15(2)5-7-16)21-20(26)17-8-11-24(21)12-9-17/h4-7,10,13,17-18,20-21H,3,8-9,11-12,14H2,1-2H3/t18-,20+,21+/m0/s1
• InChIKey: DICIEYMKBCIMAB-CEWLAPEOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.30140045
• LogD (pH = 7.4): 2.0747533
• Log P: 2.8921564
• Molar Refractivity: 118.2993 cm^3
• Polarizability: 40.853043 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.71
• LOG S: -3.32
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3