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

• ChemBase ID: 485972
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)Cc1occc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1ccco1
• InChI: InChI=1S/C21H26N2O2/c1-24-17-6-4-15(5-7-17)19-14-23(13-18-3-2-12-25-18)20-16-8-10-22(11-9-16)21(19)20/h2-7,12,16,19-21H,8-11,13-14H2,1H3/t19-,20+,21+/m0/s1
• InChIKey: MITFJYQMNIDFEZ-PWRODBHTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.86226773
• LogD (pH = 7.4): 0.34557065
• Log P: 2.7541964
• Molar Refractivity: 98.5031 cm^3
• Polarizability: 38.508003 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: 2.75
• LOG S: -3.01
• Polar Surface Area: 28.85 Å^2
• Rotatable Bonds: 4