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

• ChemBase ID: 543334
• Molecular Formular: C21H24N2O2
• Molecular Mass: 336.42746
• Monoisotopic Mass: 336.18377802
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccc(cc1)C)N1CCC2CC1)C(=O)c1cocc1
• Canonical SMILES: Cc1ccc(cc1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cocc1
• InChI: InChI=1S/C21H24N2O2/c1-14-2-4-15(5-3-14)18-12-23(21(24)17-8-11-25-13-17)19-16-6-9-22(10-7-16)20(18)19/h2-5,8,11,13,16,18-20H,6-7,9-10,12H2,1H3/t18-,19-,20-/m1/s1
• InChIKey: GAJWBJASYXHHCZ-VAMGGRTRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 2.8618836
• Molar Refractivity: 97.5327 cm^3
• Polarizability: 37.29881 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.29944986
• LogD (pH = 7.4): 2.0715919

供应商提供(Chembridge)

• Log P: 3.23
• LOG S: -4.41
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 0