(2R,3R,6R)-3-(2,3-difluorophenyl)-5-(piperidin-4-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 469648
• 分子式: C20H27F2N3
• 平均质量: 347.4452864
• 单一同位素质量: 347.21730432
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C1CCNCC1
• Canonical SMILES: Fc1cccc(c1F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C1CCNCC1
• InChI: InChI=1S/C20H27F2N3/c21-17-3-1-2-15(18(17)22)16-12-25(14-4-8-23-9-5-14)19-13-6-10-24(11-7-13)20(16)19/h1-3,13-14,16,19-20,23H,4-12H2/t16-,19+,20+/m0/s1
• InChIKey: JLZJKQGDQWXLLI-PWIZWCRZSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-(piperidin-4-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-(piperidin-4-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)-1-piperidin-4-yloctahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.9630976
• LogD (pH = 7.4): -1.7436943
• Log P: 2.05631
• 摩尔折射率: 95.6256 cm^3
• 极化性: 37.006042 Å^3
• 极化表面积: 18.51 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: 2.35
• LOG S: -2.73
• 极化表面积: 18.51 Å^2
• 可自由旋转的化学键: 2