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编号: 787892
• 分子式: C19H20F2N4O2
• 平均质量: 374.3845064
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 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
• 别名: 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

理论计算性质

JChem

• Acid pKa: 9.126862
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.52666193
• LogD (pH = 7.4): 0.9230373
• Log P: 1.1225431
• 摩尔折射率: 94.7466 cm^3
• 极化性: 35.64078 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.54
• LOG S: -4.1
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 2