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

• ChemBase ID: 854368
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)c1occc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccco1
• InChI: InChI=1S/C21H24N2O3/c1-25-16-6-4-14(5-7-16)17-13-23(21(24)18-3-2-12-26-18)19-15-8-10-22(11-9-15)20(17)19/h2-7,12,15,17,19-20H,8-11,13H2,1H3/t17-,19+,20+/m0/s1
• InChIKey: XPXXZVFHBKFTJY-DFQSSKMNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.19937986
• LogD (pH = 7.4): 1.5388863
• Log P: 2.110792
• Molar Refractivity: 98.8322 cm^3
• Polarizability: 38.059135 Å^3
• Polar Surface Area: 45.92 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: 2.85
• LOG S: -4.2
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 3