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

• ChemBase ID: 561389
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)Cc1nc(no1)C(C)C
• Canonical SMILES: CC(c1noc(n1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)C
• InChI: InChI=1S/C21H28N4O/c1-14(2)21-22-18(26-23-21)13-25-12-17(15-6-4-3-5-7-15)20-19(25)16-8-10-24(20)11-9-16/h3-7,14,16-17,19-20H,8-13H2,1-2H3/t17-,19+,20+/m0/s1
• InChIKey: KTMOVSMUFIZGDL-DFQSSKMNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.26096463
• LogD (pH = 7.4): 2.0180194
• Log P: 3.5381773
• Molar Refractivity: 103.4179 cm^3
• Polarizability: 39.67745 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: 2.97
• LOG S: -3.3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 4