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

• ChemBase ID: 840265
• Molecular Formular: C17H24N2O
• Molecular Mass: 272.38526
• Monoisotopic Mass: 272.1888634
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C
• InChI: InChI=1S/C17H24N2O/c1-18-11-15(12-3-5-14(20-2)6-4-12)17-16(18)13-7-9-19(17)10-8-13/h3-6,13,15-17H,7-11H2,1-2H3/t15-,16+,17+/m0/s1
• InChIKey: SEVOONGXMMRXCB-GVDBMIGSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.8448049
• LogD (pH = 7.4): -0.533294
• Log P: 1.9694766
• Molar Refractivity: 81.4996 cm^3
• Polarizability: 32.06393 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.09
• LOG S: -1.96
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 2