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

• ChemBase编号: 426695
• 分子式: C20H24F2N2O
• 平均质量: 346.4141664
• 单一同位素质量: 346.18566984
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)C1CCC1
• Canonical SMILES: O=C(N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F)C1CCC1
• InChI: InChI=1S/C20H24F2N2O/c21-16-6-2-5-14(17(16)22)15-11-24(20(25)13-3-1-4-13)18-12-7-9-23(10-8-12)19(15)18/h2,5-6,12-13,15,18-19H,1,3-4,7-11H2/t15-,18-,19-/m1/s1
• InChIKey: NSAUILWOCXTKSI-ATZDWAIDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2407707
• LogD (pH = 7.4): 2.6812332
• Log P: 2.863811
• 摩尔折射率: 91.7406 cm^3
• 极化性: 35.27465 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.19
• LOG S: -4.45
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2