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

• ChemBase ID: 704019
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: c1(C(=O)N2[C@H]3[C@@H]([C@@H](C2)c2ccccc2)N2CCC3CC2)n(nc(c1)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)C
• InChI: InChI=1S/C22H28N4O/c1-3-26-19(13-15(2)23-26)22(27)25-14-18(16-7-5-4-6-8-16)21-20(25)17-9-11-24(21)12-10-17/h4-8,13,17-18,20-21H,3,9-12,14H2,1-2H3/t18-,20+,21+/m0/s1
• InChIKey: SLFQFJJSZTUDLD-CEWLAPEOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.58419824
• LogD (pH = 7.4): 1.1899894
• Log P: 2.044256
• Molar Refractivity: 118.0991 cm^3
• Polarizability: 40.84764 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