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

• ChemBase ID: 854404
• Molecular Formular: C18H24N2O3
• Molecular Mass: 316.39476
• Monoisotopic Mass: 316.17869264
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)OC
• InChI: InChI=1S/C18H24N2O3/c1-22-14-5-3-12(4-6-14)15-11-20(18(21)23-2)16-13-7-9-19(10-8-13)17(15)16/h3-6,13,15-17H,7-11H2,1-2H3/t15-,16+,17+/m0/s1
• InChIKey: UASJVJQMAVQRFX-GVDBMIGSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.76511186
• LogD (pH = 7.4): 1.0078763
• Log P: 1.815662
• Molar Refractivity: 87.3944 cm^3
• Polarizability: 34.34518 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.26
• LOG S: -2.43
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3