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

• ChemBase ID: 470694
• Molecular Formular: C22H23F2N3O
• Molecular Mass: 383.4343264
• Monoisotopic Mass: 383.18091881
• SMILES: N1(C(=O)c2ncccc2C)[C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1
• Canonical SMILES: Cc1cccnc1C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C22H23F2N3O/c1-13-4-3-9-25-19(13)22(28)27-12-16(15-5-2-6-17(23)18(15)24)21-20(27)14-7-10-26(21)11-8-14/h2-6,9,14,16,20-21H,7-8,10-12H2,1H3/t16-,20+,21+/m0/s1
• InChIKey: HVGPRAKZOXVFHI-ZLGUVYLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-(3-methylpyridine-2-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-(3-methylpyridine-2-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)-1-[(3-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): 1.7240309
• LogD (pH = 7.4): 3.0461395
• Log P: 3.1752198
• Molar Refractivity: 102.9232 cm^3
• Polarizability: 38.886547 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: 2.56
• LOG S: -4.18
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2