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

• ChemBase ID: 585559
• Molecular Formular: C17H20F2N2O2
• Molecular Mass: 322.3497064
• Monoisotopic Mass: 322.14928433
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1)C(=O)OC
• Canonical SMILES: COC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C17H20F2N2O2/c1-23-17(22)21-9-14(11-6-12(18)8-13(19)7-11)16-15(21)10-2-4-20(16)5-3-10/h6-8,10,14-16H,2-5,9H2,1H3/t14-,15+,16+/m0/s1
• InChIKey: QFUSXESKLMLKOP-ARFHVFGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxylate
• IUPAC Traditional name: methyl (2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxylate
• Synonyms: methyl (3R*,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): 0.70065665
• LogD (pH = 7.4): 2.098155
• Log P: 2.2587373
• Molar Refractivity: 81.364 cm^3
• Polarizability: 31.235844 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.49
• LOG S: -2.67
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 2