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

• ChemBase ID: 738295
• Molecular Formular: C17H24N2O
• Molecular Mass: 272.38526
• Monoisotopic Mass: 272.1888634
• SMILES: [C@H]1([C@@H]2[C@H](N(C1)C)C1CCN2CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C
• InChI: InChI=1S/C17H24N2O/c1-18-11-14(13-5-3-4-6-15(13)20-2)17-16(18)12-7-9-19(17)10-8-12/h3-6,12,14,16-17H,7-11H2,1-2H3/t14-,16-,17-/m1/s1
• InChIKey: HZFQUJMXKFUDPA-DJIMGWMZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.6769701
• LogD (pH = 7.4): -0.26456964
• Log P: 1.9694766
• Molar Refractivity: 81.4996 cm^3
• Polarizability: 32.065506 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