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

• ChemBase ID: 668763
• Molecular Formular: C18H22F2N2O2
• Molecular Mass: 336.3762864
• Monoisotopic Mass: 336.16493439
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C18H22F2N2O2/c1-2-24-18(23)22-10-15(12-7-13(19)9-14(20)8-12)17-16(22)11-3-5-21(17)6-4-11/h7-9,11,15-17H,2-6,10H2,1H3/t15-,16-,17-/m1/s1
• InChIKey: JBLCWTJWWJVPDS-BRWVUGGUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0574646
• LogD (pH = 7.4): 2.454963
• Log P: 2.6155453
• Molar Refractivity: 86.1126 cm^3
• Polarizability: 33.062344 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: 3.02
• LOG S: -3.22
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3