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

• ChemBase ID: 791693
• 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)c1occc1
• Canonical SMILES: Cc1ccc(cc1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccco1
• InChI: InChI=1S/C21H24N2O2/c1-14-4-6-15(7-5-14)17-13-23(21(24)18-3-2-12-25-18)19-16-8-10-22(11-9-16)20(17)19/h2-7,12,16-17,19-20H,8-11,13H2,1H3/t17-,19-,20-/m1/s1
• InChIKey: CAOLCQZIZPERHJ-MISYRCLQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.30846813
• LogD (pH = 7.4): 2.0733278
• Log P: 2.7818847
• Molar Refractivity: 97.4102 cm^3
• Polarizability: 37.302277 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.4
• LOG S: -4.56
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 2