(2R,3S,6R)-5-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 467157
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc(OC)ccc1)N1CCC2CC1)Cc1nc(no1)CC
• Canonical SMILES: CCc1noc(n1)CN1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)OC
• InChI: InChI=1S/C21H28N4O2/c1-3-18-22-19(27-23-18)13-25-12-17(15-5-4-6-16(11-15)26-2)21-20(25)14-7-9-24(21)10-8-14/h4-6,11,14,17,20-21H,3,7-10,12-13H2,1-2H3/t17-,20-,21-/m1/s1
• InChIKey: MMUZHJVTDARZGM-DUXKGJEZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-5-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-5-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-5-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.22252251
• LogD (pH = 7.4): 1.5823371
• Log P: 2.8054316
• Molar Refractivity: 105.3066 cm^3
• Polarizability: 40.35424 Å^3
• Polar Surface Area: 54.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.54
• LOG S: -3.05
• Polar Surface Area: 54.63 Å^2
• Rotatable Bonds: 5