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

• ChemBase编号: 673661
• 分子式: C19H20F2N4O
• 平均质量: 358.3851064
• 单一同位素质量: 358.16051772
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)c1ncc[nH]1
• Canonical SMILES: Fc1cccc(c1F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ncc[nH]1
• InChI: InChI=1S/C19H20F2N4O/c20-14-3-1-2-12(15(14)21)13-10-25(19(26)18-22-6-7-23-18)16-11-4-8-24(9-5-11)17(13)16/h1-3,6-7,11,13,16-17H,4-5,8-10H2,(H,22,23)/t13-,16+,17+/m0/s1
• InChIKey: JALFXBICVAPBOZ-IAOVAPTHSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-(1H-imidazole-2-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-(1H-imidazole-2-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)-1-(1H-imidazol-2-ylcarbonyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• Acid pKa: 9.816175
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2838101
• LogD (pH = 7.4): 1.6175617
• Log P: 1.7526953
• 摩尔折射率: 92.8429 cm^3
• 极化性: 34.894577 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 1.62
• LOG S: -3.2
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2