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

• ChemBase ID: 554318
• Molecular Formular: C22H23F2N3O
• Molecular Mass: 383.4343264
• Monoisotopic Mass: 383.18091881
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1)C(=O)c1nc(ccc1)C
• Canonical SMILES: Fc1cc(cc(c1)F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cccc(n1)C
• InChI: InChI=1S/C22H23F2N3O/c1-13-3-2-4-19(25-13)22(28)27-12-18(15-9-16(23)11-17(24)10-15)21-20(27)14-5-7-26(21)8-6-14/h2-4,9-11,14,18,20-21H,5-8,12H2,1H3/t18-,20+,21+/m0/s1
• InChIKey: ORXJLPDWMYEITI-CEWLAPEOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3119197
• LogD (pH = 7.4): 2.6558013
• Log P: 2.7931685
• Molar Refractivity: 102.4735 cm^3
• Polarizability: 38.888195 Å^3
• Polar Surface Area: 36.44 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: 2.68
• LOG S: -4.28
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2