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

• ChemBase ID: 476553
• Molecular Formular: C18H26N2O
• Molecular Mass: 286.41184
• Monoisotopic Mass: 286.20451346
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)CC
• Canonical SMILES: CCN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C18H26N2O/c1-3-19-12-16(13-4-6-15(21-2)7-5-13)18-17(19)14-8-10-20(18)11-9-14/h4-7,14,16-18H,3,8-12H2,1-2H3/t16-,17+,18+/m0/s1
• InChIKey: JQNZPTWJJKMRIJ-RCCFBDPRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.5228229
• LogD (pH = 7.4): -0.36628065
• Log P: 2.3262846
• Molar Refractivity: 86.2482 cm^3
• Polarizability: 33.909252 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.62
• LOG S: -2.52
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 3