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

• ChemBase编号: 842248
• 分子式: C22H24F2N2O2
• 平均质量: 386.4349664
• 单一同位素质量: 386.18058446
• SMILES: N1(C(=O)c2c(oc(c2)C)C)[C@H]2[C@@H]([C@@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1
• Canonical SMILES: Cc1cc(c(o1)C)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C22H24F2N2O2/c1-12-7-18(13(2)28-12)22(27)26-11-19(15-8-16(23)10-17(24)9-15)21-20(26)14-3-5-25(21)6-4-14/h7-10,14,19-21H,3-6,11H2,1-2H3/t19-,20+,21+/m0/s1
• InChIKey: NDLWHBMQKVZANZ-PWRODBHTSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(3,5-difluorophenyl)-5-(2,5-dimethylfuran-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(3,5-difluorophenyl)-5-(2,5-dimethylfuran-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3R*,6R*)-3-(3,5-difluorophenyl)-5-(2,5-dimethyl-3-furoyl)-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): 1.582155
• LogD (pH = 7.4): 2.9039958
• Log P: 3.0329888
• 摩尔折射率: 103.2237 cm^3
• 极化性: 38.44924 Å^3
• 极化表面积: 36.69 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: 0
• Log P: 3.83
• LOG S: -5.29
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 2