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

• ChemBase ID: 557825
• Molecular Formular: C18H24F2N2O
• Molecular Mass: 322.3927664
• Monoisotopic Mass: 322.18566984
• SMILES: [C@@H]1([C@@H]2[C@H](N(C1)CCOC)C1CCN2CC1)c1c(c(F)ccc1)F
• Canonical SMILES: COCCN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C18H24F2N2O/c1-23-10-9-22-11-14(13-3-2-4-15(19)16(13)20)18-17(22)12-5-7-21(18)8-6-12/h2-4,12,14,17-18H,5-11H2,1H3/t14-,17+,18+/m0/s1
• InChIKey: OPCZOXARZJQTEF-BMGDILEWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.6699176
• LogD (pH = 7.4): 1.075563
• Log P: 2.3655763
• Molar Refractivity: 86.5127 cm^3
• Polarizability: 33.24167 Å^3
• Polar Surface Area: 15.71 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: 1.93
• LOG S: -2.19
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 4