(2R,3R,6R)-5-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 541918
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)Cc1nc(on1)C(C)(C)C
• Canonical SMILES: CC(c1onc(n1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)(C)C
• InChI: InChI=1S/C22H30N4O/c1-22(2,3)21-23-18(24-27-21)14-26-13-17(15-7-5-4-6-8-15)20-19(26)16-9-11-25(20)12-10-16/h4-8,16-17,19-20H,9-14H2,1-3H3/t17-,19+,20+/m0/s1
• InChIKey: RSXCUJLAIACUAP-DFQSSKMNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-5-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-5-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-phenyloctahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9114074
• LogD (pH = 7.4): 2.6225595
• Log P: 4.1280913
• Molar Refractivity: 107.9189 cm^3
• Polarizability: 41.520367 Å^3
• Polar Surface Area: 45.4 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: 3.32
• LOG S: -3.7
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 4