(2R,3S,6R)-3-(2,3-difluorophenyl)-5-(4-methylpyridine-3-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 732186
• Molecular Formular: C22H23F2N3O
• Molecular Mass: 383.4343264
• Monoisotopic Mass: 383.18091881
• SMILES: N1(C(=O)c2c(ccnc2)C)[C@H]2[C@@H]([C@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1
• Canonical SMILES: Cc1ccncc1C(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C22H23F2N3O/c1-13-5-8-25-11-16(13)22(28)27-12-17(15-3-2-4-18(23)19(15)24)21-20(27)14-6-9-26(21)10-7-14/h2-5,8,11,14,17,20-21H,6-7,9-10,12H2,1H3/t17-,20-,21-/m1/s1
• InChIKey: JJWCCPPLWZYSHP-DUXKGJEZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2839059
• LogD (pH = 7.4): 2.6528602
• Log P: 2.7893696
• Molar Refractivity: 103.2952 cm^3
• Polarizability: 38.880062 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: 2.27
• LOG S: -3.93
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2