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

• ChemBase ID: 571094
• Molecular Formular: C22H23F2N3O
• Molecular Mass: 383.4343264
• Monoisotopic Mass: 383.18091881
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)C(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C22H23F2N3O/c1-13-4-2-7-18(25-13)22(28)27-12-16(15-5-3-6-17(23)19(15)24)21-20(27)14-8-10-26(21)11-9-14/h2-7,14,16,20-21H,8-12H2,1H3/t16-,20-,21-/m1/s1
• InChIKey: LAZCAYLCGCLMQZ-MAODMQOUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3384557
• LogD (pH = 7.4): 2.6631439
• Log P: 2.7931685
• Molar Refractivity: 102.4735 cm^3
• Polarizability: 38.88598 Å^3
• Polar Surface Area: 36.44 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 0
• Log P: 2.56
• LOG S: -4.18
• Polar Surface Area: 36.44 Å^2