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

• ChemBase ID: 444695
• Molecular Formular: C19H25FN2O2
• Molecular Mass: 332.4124032
• Monoisotopic Mass: 332.19000627
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)OCCC
• Canonical SMILES: CCCOC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C19H25FN2O2/c1-2-11-24-19(23)22-12-16(13-3-5-15(20)6-4-13)18-17(22)14-7-9-21(18)10-8-14/h3-6,14,16-18H,2,7-12H2,1H3/t16-,17+,18+/m0/s1
• InChIKey: BGZQFHHZKKUNSJ-RCCFBDPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl (2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxylate
• IUPAC Traditional name: propyl (2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxylate
• Synonyms: propyl (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): 0.5244794
• LogD (pH = 7.4): 2.2890563
• Log P: 2.9953656
• Molar Refractivity: 90.4202 cm^3
• Polarizability: 35.174057 Å^3
• Polar Surface Area: 32.78 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: 3.46
• LOG S: -3.57
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4