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

• ChemBase编号: 440323
• 分子式: C20H24F2N4O
• 平均质量: 374.4275664
• 单一同位素质量: 374.19181785
• SMILES: [C@@H]1([C@@H]2[C@H](N(C1)Cc1nc(no1)CC)C1CCN2CC1)c1cc(cc(c1)F)F
• Canonical SMILES: CCc1noc(n1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C20H24F2N4O/c1-2-17-23-18(27-24-17)11-26-10-16(13-7-14(21)9-15(22)8-13)20-19(26)12-3-5-25(20)6-4-12/h7-9,12,16,19-20H,2-6,10-11H2,1H3/t16-,19+,20+/m0/s1
• InChIKey: KMHUTQUCDXMWMS-PWIZWCRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.026025
• LogD (pH = 7.4): 2.7654424
• Log P: 3.2954571
• 摩尔折射率: 99.2762 cm^3
• 极化性: 37.22088 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.29
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4