(2R,3R,6R)-3-(3-methoxyphenyl)-5-(1,3,4-thiadiazol-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 437294
• Molecular Formular: C18H22N4OS
• Molecular Mass: 342.45848
• Monoisotopic Mass: 342.15143234
• SMILES: N1(c2scnn2)[C@H]2[C@@H]([C@@H](C1)c1cc(OC)ccc1)N1CCC2CC1
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1nncs1
• InChI: InChI=1S/C18H22N4OS/c1-23-14-4-2-3-13(9-14)15-10-22(18-20-19-11-24-18)16-12-5-7-21(8-6-12)17(15)16/h2-4,9,11-12,15-17H,5-8,10H2,1H3/t15-,16+,17+/m0/s1
• InChIKey: AONNXSUXEXMNOZ-GVDBMIGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-(3-methoxyphenyl)-5-(1,3,4-thiadiazol-2-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-3-(3-methoxyphenyl)-5-(1,3,4-thiadiazol-2-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-3-(3-methoxyphenyl)-1-(1,3,4-thiadiazol-2-yl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.10489685
• LogD (pH = 7.4): 1.6538148
• Log P: 2.319893
• Molar Refractivity: 96.8026 cm^3
• Polarizability: 36.32866 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.08
• LOG S: -2.46
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 3