(2R,3R,6R)-5-(2H-1,3-benzodioxole-5-carbonyl)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 571554
• Molecular Formular: C23H23FN2O3
• Molecular Mass: 394.4387232
• Monoisotopic Mass: 394.16927083
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H23FN2O3/c24-17-4-1-14(2-5-17)18-12-26(21-15-7-9-25(10-8-15)22(18)21)23(27)16-3-6-19-20(11-16)29-13-28-19/h1-6,11,15,18,21-22H,7-10,12-13H2/t18-,21+,22+/m0/s1
• InChIKey: JEDAVTHQYUPKKV-VLCRHTCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-5-(2H-1,3-benzodioxole-5-carbonyl)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-5-(2H-1,3-benzodioxole-5-carbonyl)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3R*,6R*)-5-(1,3-benzodioxol-5-ylcarbonyl)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.52906203
• LogD (pH = 7.4): 2.2905235
• Log P: 2.974152
• Molar Refractivity: 105.9614 cm^3
• Polarizability: 40.806595 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.43
• LOG S: -4.15
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 2