(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 494778
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)Cc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H28N4O2/c1-2-26-12-15(10-23-26)11-25-13-18(17-3-4-19-20(9-17)28-14-27-19)22-21(25)16-5-7-24(22)8-6-16/h3-4,9-10,12,16,18,21-22H,2,5-8,11,13-14H2,1H3/t18-,21+,22+/m0/s1
• InChIKey: XVFGTUHEGZOHBL-VLCRHTCISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.1895388
• LogD (pH = 7.4): 0.34512898
• Log P: 2.2595224
• Molar Refractivity: 119.0679 cm^3
• Polarizability: 41.994896 Å^3
• Polar Surface Area: 42.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.02
• LOG S: -2.69
• Polar Surface Area: 42.76 Å^2
• Rotatable Bonds: 4