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

• ChemBase ID: 821964
• Molecular Formular: C18H24F2N2O2S
• Molecular Mass: 370.4571664
• Monoisotopic Mass: 370.15265546
• SMILES: N1(S(=O)(=O)CCC)[C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1
• Canonical SMILES: CCCS(=O)(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C18H24F2N2O2S/c1-2-10-25(23,24)22-11-14(13-4-3-5-15(19)16(13)20)18-17(22)12-6-8-21(18)9-7-12/h3-5,12,14,17-18H,2,6-11H2,1H3/t14-,17+,18+/m0/s1
• InChIKey: IVFNQAOEZPAJHO-BMGDILEWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9498006
• LogD (pH = 7.4): 2.0884686
• Log P: 2.1660044
• Molar Refractivity: 92.7378 cm^3
• Polarizability: 36.47457 Å^3
• Polar Surface Area: 40.62 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: 3.38
• LOG S: -3.78
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3