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

• ChemBase ID: 346291
• Molecular Formular: C20H28F2N2O
• Molecular Mass: 350.4459264
• Monoisotopic Mass: 350.21696997
• SMILES: [C@H]1([C@@H]2[C@H](N(C1)CCOCCC)C1CCN2CC1)c1cc(cc(c1)F)F
• Canonical SMILES: CCCOCCN1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C20H28F2N2O/c1-2-8-25-9-7-24-13-18(15-10-16(21)12-17(22)11-15)20-19(24)14-3-5-23(20)6-4-14/h10-12,14,18-20H,2-9,13H2,1H3/t18-,19-,20-/m1/s1
• InChIKey: BTFSEYTYTSODHO-VAMGGRTRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-3-(3,5-difluorophenyl)-5-(2-propoxyethyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-3-(3,5-difluorophenyl)-5-(2-propoxyethyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-3-(3,5-difluorophenyl)-5-(2-propoxyethyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.18227692
• LogD (pH = 7.4): 1.9186146
• Log P: 3.2449067
• Molar Refractivity: 95.7853 cm^3
• Polarizability: 36.91213 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.12
• LOG S: -3.41
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 6