2-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]acetamide

• ChemBase ID: 493997
• Molecular Formular: C17H21F2N3O
• Molecular Mass: 321.3649464
• Monoisotopic Mass: 321.16526875
• SMILES: [C@@H]1([C@@H]2[C@H](N(C1)CC(=O)N)C1CCN2CC1)c1c(c(F)ccc1)F
• Canonical SMILES: NC(=O)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C17H21F2N3O/c18-13-3-1-2-11(15(13)19)12-8-22(9-14(20)23)16-10-4-6-21(7-5-10)17(12)16/h1-3,10,12,16-17H,4-9H2,(H2,20,23)/t12-,16+,17+/m0/s1
• InChIKey: HZWYQPMGFXDYEF-JCURWCKSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]acetamide
• IUPAC Traditional name: 2-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]acetamide
• Synonyms: 2-[(3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.764354
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0829883
• LogD (pH = 7.4): 0.62110496
• Log P: 1.0835924
• Molar Refractivity: 83.376 cm^3
• Polarizability: 31.953367 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.1
• LOG S: -2.48
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 3