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

• ChemBase ID: 707156
• Molecular Formular: C20H22F2N2O
• Molecular Mass: 344.3982864
• Monoisotopic Mass: 344.17001977
• SMILES: [C@@H]1([C@@H]2[C@H](N(C1)Cc1occc1)C1CCN2CC1)c1c(c(F)ccc1)F
• Canonical SMILES: Fc1cccc(c1F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1ccco1
• InChI: InChI=1S/C20H22F2N2O/c21-17-5-1-4-15(18(17)22)16-12-24(11-14-3-2-10-25-14)19-13-6-8-23(9-7-13)20(16)19/h1-5,10,13,16,19-20H,6-9,11-12H2/t16-,19+,20+/m0/s1
• InChIKey: ORUOHLQHBZSJAW-PWIZWCRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-(furan-2-ylmethyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-(furan-2-ylmethyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)-1-(2-furylmethyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.111586966
• LogD (pH = 7.4): 1.8195632
• Log P: 3.1972716
• Molar Refractivity: 92.4727 cm^3
• Polarizability: 35.319565 Å^3
• Polar Surface Area: 19.62 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: 2.85
• LOG S: -3.14
• Polar Surface Area: 19.62 Å^2
• Rotatable Bonds: 3