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

• ChemBase ID: 730356
• Molecular Formular: C19H26N2O3
• Molecular Mass: 330.42134
• Monoisotopic Mass: 330.1943427
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C19H26N2O3/c1-3-24-19(22)21-12-16(13-4-6-15(23-2)7-5-13)18-17(21)14-8-10-20(18)11-9-14/h4-7,14,16-18H,3,8-12H2,1-2H3/t16-,17+,18+/m0/s1
• InChIKey: HOSZWBCTUDLBED-RCCFBDPRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 36.184868 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.40830383
• LogD (pH = 7.4): 1.3646842
• Log P: 2.17247
• Molar Refractivity: 92.143 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 2.79
• LOG S: -2.98