(2R,3S,6R)-5-[(5-ethylfuran-2-yl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 553081
• Molecular Formular: C22H28N2O
• Molecular Mass: 336.47052
• Monoisotopic Mass: 336.22016353
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1)Cc1oc(cc1)CC
• Canonical SMILES: CCc1ccc(o1)CN1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C22H28N2O/c1-2-18-8-9-19(25-18)14-24-15-20(16-6-4-3-5-7-16)22-21(24)17-10-12-23(22)13-11-17/h3-9,17,20-22H,2,10-15H2,1H3/t20-,21-,22-/m1/s1
• InChIKey: HHWQQXRZFKOKJH-YPAWHYETSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-5-[(5-ethylfuran-2-yl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-5-[(5-ethylfuran-2-yl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-5-[(5-ethyl-2-furyl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.06532876
• LogD (pH = 7.4): 1.0534676
• Log P: 3.6339514
• Molar Refractivity: 101.7136 cm^3
• Polarizability: 39.618664 Å^3
• Polar Surface Area: 19.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.83
• LOG S: -3.92
• Polar Surface Area: 19.62 Å^2
• Rotatable Bonds: 4