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

• ChemBase ID: 787121
• Molecular Formular: C22H26N2O4
• Molecular Mass: 382.45284
• Monoisotopic Mass: 382.18925732
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)c1oc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccc(o1)OC
• InChI: InChI=1S/C22H26N2O4/c1-26-16-5-3-14(4-6-16)17-13-24(22(25)18-7-8-19(27-2)28-18)20-15-9-11-23(12-10-15)21(17)20/h3-8,15,17,20-21H,9-13H2,1-2H3/t17-,20+,21+/m0/s1
• InChIKey: ZWTASFLTDSPYRE-IOMROCGXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.26685885
• LogD (pH = 7.4): 1.4712136
• Log P: 2.0424118
• Molar Refractivity: 104.5487 cm^3
• Polarizability: 40.591717 Å^3
• Polar Surface Area: 55.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.57
• LOG S: -5.04
• Polar Surface Area: 55.15 Å^2
• Rotatable Bonds: 4