ethyl (2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate

• ChemBase ID: 687329
• Molecular Formular: C18H23FN2O2
• Molecular Mass: 318.3858232
• Monoisotopic Mass: 318.17435621
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C18H23FN2O2/c1-2-23-18(22)21-11-15(12-3-5-14(19)6-4-12)17-16(21)13-7-9-20(17)10-8-13/h3-6,13,15-17H,2,7-11H2,1H3/t15-,16+,17+/m0/s1
• InChIKey: HQIUTKPCNMFQTB-GVDBMIGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxylate
• IUPAC Traditional name: ethyl (2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxylate
• Synonyms: ethyl (3R*,3aR*,7aR*)-3-(4-fluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridine-1(2H)-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.0019569648
• LogD (pH = 7.4): 1.766534
• Log P: 2.4728432
• Molar Refractivity: 85.8962 cm^3
• Polarizability: 33.337852 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.93
• LOG S: -3.02
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3