(2R,3S,6R)-3-(2,3-difluorophenyl)-5-(1H-imidazol-2-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 684573
• 分子式: C19H22F2N4
• 平均质量: 344.4015864
• 单一同位素质量: 344.18125316
• SMILES: [C@H]1([C@@H]2[C@H](N(C1)Cc1ncc[nH]1)C1CCN2CC1)c1c(c(F)ccc1)F
• Canonical SMILES: Fc1cccc(c1F)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1ncc[nH]1
• InChI: InChI=1S/C19H22F2N4/c20-15-3-1-2-13(17(15)21)14-10-25(11-16-22-6-7-23-16)18-12-4-8-24(9-5-12)19(14)18/h1-3,6-7,12,14,18-19H,4-5,8-11H2,(H,22,23)/t14-,18-,19-/m1/s1
• InChIKey: IHWATVNLCVYWEA-NIKGAXFTSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-3-(2,3-difluorophenyl)-5-(1H-imidazol-2-ylmethyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-3-(2,3-difluorophenyl)-5-(1H-imidazol-2-ylmethyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3S*,6R*)-3-(2,3-difluorophenyl)-5-(1H-imidazol-2-ylmethyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• Acid pKa: 12.6182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7350199
• LogD (pH = 7.4): 1.4158826
• Log P: 2.0917213
• 摩尔折射率: 92.3636 cm^3
• 极化性: 35.272785 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -2.39
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 3