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

• ChemBase ID: 325943
• Molecular Formular: C25H28N2O2
• Molecular Mass: 388.50202
• Monoisotopic Mass: 388.21507815
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)Cc1oc2c(c1)cccc2
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C25H28N2O2/c1-28-20-8-6-17(7-9-20)22-16-27(24-18-10-12-26(13-11-18)25(22)24)15-21-14-19-4-2-3-5-23(19)29-21/h2-9,14,18,22,24-25H,10-13,15-16H2,1H3/t22-,24+,25+/m0/s1
• InChIKey: CLYWHKDXXMVNNZ-ICDZXHCJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.120273136
• LogD (pH = 7.4): 0.9918817
• Log P: 3.7730742
• Molar Refractivity: 114.8308 cm^3
• Polarizability: 46.067883 Å^3
• Polar Surface Area: 28.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.04
• LOG S: -4.47
• Polar Surface Area: 28.85 Å^2
• Rotatable Bonds: 4