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

• ChemBase ID: 439769
• Molecular Formular: C17H24N2O3S
• Molecular Mass: 336.44906
• Monoisotopic Mass: 336.15076364
• SMILES: N1(S(=O)(=O)C)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)S(=O)(=O)C
• InChI: InChI=1S/C17H24N2O3S/c1-22-14-5-3-12(4-6-14)15-11-19(23(2,20)21)16-13-7-9-18(10-8-13)17(15)16/h3-6,13,15-17H,7-11H2,1-2H3/t15-,16+,17+/m0/s1
• InChIKey: WXOYNRHGCNBRTQ-GVDBMIGSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.4971204
• LogD (pH = 7.4): 0.21032935
• Log P: 0.69140977
• Molar Refractivity: 89.3718 cm^3
• Polarizability: 35.91848 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.22
• LOG S: -2.54
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 2