4-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-2,3-dihydro-1H-imidazol-2-one

• ChemBase ID: 787892
• Molecular Formular: C19H20F2N4O2
• Molecular Mass: 374.3845064
• Monoisotopic Mass: 374.15543234
• SMILES: N1(C(=O)c2[nH]c(=O)[nH]c2)[C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F)c1c[nH]c(=O)[nH]1
• InChI: InChI=1S/C19H20F2N4O2/c20-13-3-1-2-11(15(13)21)12-9-25(18(26)14-8-22-19(27)23-14)16-10-4-6-24(7-5-10)17(12)16/h1-3,8,10,12,16-17H,4-7,9H2,(H2,22,23,27)/t12-,16+,17+/m0/s1
• InChIKey: RLPXNJMQGZUANH-JCURWCKSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-2,3-dihydro-1H-imidazol-2-one
• IUPAC Traditional name: 4-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-1,3-dihydroimidazol-2-one
• Synonyms: 4-{[(3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}-1,3-dihydro-2H-imidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.126862
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.52666193
• LogD (pH = 7.4): 0.9230373
• Log P: 1.1225431
• Molar Refractivity: 94.7466 cm^3
• Polarizability: 35.64078 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.54
• LOG S: -4.1
• Polar Surface Area: 72.2 Å^2
• Rotatable Bonds: 2